GENERAL INFO

Title: 000274418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169901
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: -421.435685486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8606 1.3849 0.0047 6.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0753 -49.7051 -49.7649 -2.9442 -0.0153 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -421.435685648 Eh
Zero-point correction 0.136834 Eh
Thermal correction to Energy 0.143245 Eh
Thermal correction to Enthalpy 0.144189 Eh
Thermal correction to Gibbs Free Energy 0.106280 Eh
Sum of electronic and zero-point Energies -421.298851 Eh
Sum of electronic and thermal Energies -421.292441 Eh
Sum of electronic and thermal Enthalpies -421.291497 Eh
Sum of electronic and thermal Free Energies -421.329405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8598 1.3882 -0.0016 6.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5294 -49.6732 -49.7648 2.9309 -0.0087 0.0006

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