GENERAL INFO

Title: 000274419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169900
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: -421.415781617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5084 0.2766 1.1275 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2695 -49.5849 -57.2204 -1.0965 2.6529 0.2367

JOB |

Energies

Energy Value Units
SCF Done: -421.415790360 Eh
Zero-point correction 0.133650 Eh
Thermal correction to Energy 0.141451 Eh
Thermal correction to Enthalpy 0.142395 Eh
Thermal correction to Gibbs Free Energy 0.100924 Eh
Sum of electronic and zero-point Energies -421.282141 Eh
Sum of electronic and thermal Energies -421.274339 Eh
Sum of electronic and thermal Enthalpies -421.273395 Eh
Sum of electronic and thermal Free Energies -421.314867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4972 -0.0078 -1.1752 1.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0379 -50.1277 -56.8023 1.5760 2.1830 -1.9194

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