GENERAL INFO

Title: /OPTFREQ TS_A3A4P_EXO_B
Browse item: https://iochem.udg.edu:8443/browse/handle/100/679
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 64 H 57 N 1 O 4 P 2 Rh 1 S 1
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -4020.08106480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2089 -2.4036 2.1112 3.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9679 -358.1913 -410.3056 -27.3886 7.2350 -19.2137

JOB |

Energies

Energy Value Units
SCF Done: -4020.08106480 Eh
Zero-point correction 1.038452 Eh
Thermal correction to Energy 1.103822 Eh
Thermal correction to Enthalpy 1.104766 Eh
Thermal correction to Gibbs Free Energy 0.934690 Eh
Sum of electronic and zero-point Energies -4019.042613 Eh
Sum of electronic and thermal Energies -4018.977243 Eh
Sum of electronic and thermal Enthalpies -4018.976299 Eh
Sum of electronic and thermal Free Energies -4019.146375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2090 -2.4035 2.1112 3.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-346.9684 -358.1916 -410.3058 -27.3887 7.2350 -19.2136

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