GENERAL INFO

Title: /OPTFREQ A4P_EXO_A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/699
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 Minimum
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: -4020.18862786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9011 2.4702 3.2528 5.6481

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.9193 -395.3744 -399.4884 34.5509 15.0597 -9.2331

JOB |

Energies

Energy Value Units
SCF Done: -4020.18862786 Eh
Zero-point correction 1.046395 Eh
Thermal correction to Energy 1.110273 Eh
Thermal correction to Enthalpy 1.111217 Eh
Thermal correction to Gibbs Free Energy 0.948072 Eh
Sum of electronic and zero-point Energies -4019.142233 Eh
Sum of electronic and thermal Energies -4019.078355 Eh
Sum of electronic and thermal Enthalpies -4019.077411 Eh
Sum of electronic and thermal Free Energies -4019.240556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9011 2.4702 3.2527 5.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-369.9207 -395.3754 -399.4886 34.5510 15.0594 -9.2328

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