GENERAL INFO

Title: 000137897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 1
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: -346.175627015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7791 -0.0014 -0.0007 4.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6457 -44.1601 -43.9352 -0.0032 -0.0015 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -346.175627016 Eh
Zero-point correction 0.125924 Eh
Thermal correction to Energy 0.134076 Eh
Thermal correction to Enthalpy 0.135020 Eh
Thermal correction to Gibbs Free Energy 0.093451 Eh
Sum of electronic and zero-point Energies -346.049703 Eh
Sum of electronic and thermal Energies -346.041551 Eh
Sum of electronic and thermal Enthalpies -346.040607 Eh
Sum of electronic and thermal Free Energies -346.082176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7791 0.0006 0.0007 4.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7754 -44.1601 -43.9352 -0.0035 -0.0024 -0.0001

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