GENERAL INFO

Title: 000297211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -421.437701378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7267 -0.9021 -0.0016 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6570 -51.0774 -54.1859 7.7495 0.0019 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -421.437727463 Eh
Zero-point correction 0.133638 Eh
Thermal correction to Energy 0.141783 Eh
Thermal correction to Enthalpy 0.142728 Eh
Thermal correction to Gibbs Free Energy 0.100408 Eh
Sum of electronic and zero-point Energies -421.304089 Eh
Sum of electronic and thermal Energies -421.295944 Eh
Sum of electronic and thermal Enthalpies -421.295000 Eh
Sum of electronic and thermal Free Energies -421.337319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6805 0.9856 0.0016 1.9482

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7527 -51.8793 -54.1863 -7.5923 -0.0018 -0.0031

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