GENERAL INFO

Title: /TPP PPh3
Browse item: https://iochem.udg.edu:8443/browse/handle/100/5075
Program: Gaussian 16 ES64L-G16RevA.03
Author: Lledó, Agustí
Formula: C18H15P
Calculation type: Geometry optimization Minimum
Method(s): RM06
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1035.75873982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0016 1.6058 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0079 -108.0783 -116.2616 -0.0166 -0.0070 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -1035.75873982 Eh
Zero-point correction 0.271313 Eh
Thermal correction to Energy 0.287309 Eh
Thermal correction to Enthalpy 0.288253 Eh
Thermal correction to Gibbs Free Energy 0.225536 Eh
Sum of electronic and zero-point Energies -1035.487427 Eh
Sum of electronic and thermal Energies -1035.471431 Eh
Sum of electronic and thermal Enthalpies -1035.470487 Eh
Sum of electronic and thermal Free Energies -1035.533204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 -0.0016 1.6058 1.6058

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0080 -108.0783 -116.2616 -0.0166 -0.0070 0.0188

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