GENERAL INFO

Title: 000083778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 O 2
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: -421.357004634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 -1.6126 0.0000 1.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4487 -54.7158 -53.8923 -2.8095 0.0022 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -421.357017483 Eh
Zero-point correction 0.128685 Eh
Thermal correction to Energy 0.138910 Eh
Thermal correction to Enthalpy 0.139855 Eh
Thermal correction to Gibbs Free Energy 0.091839 Eh
Sum of electronic and zero-point Energies -421.228332 Eh
Sum of electronic and thermal Energies -421.218107 Eh
Sum of electronic and thermal Enthalpies -421.217163 Eh
Sum of electronic and thermal Free Energies -421.265179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2192 1.6193 -0.0004 1.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2678 -54.9547 -53.8923 -2.3157 -0.0027 -0.0011

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