GENERAL INFO

Title: 000079160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51559
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: -346.261872060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9195 1.3258 -0.0001 4.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8402 -45.7322 -51.8417 1.3199 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -346.261878005 Eh
Zero-point correction 0.127969 Eh
Thermal correction to Energy 0.135689 Eh
Thermal correction to Enthalpy 0.136633 Eh
Thermal correction to Gibbs Free Energy 0.096122 Eh
Sum of electronic and zero-point Energies -346.133909 Eh
Sum of electronic and thermal Energies -346.126189 Eh
Sum of electronic and thermal Enthalpies -346.125245 Eh
Sum of electronic and thermal Free Energies -346.165756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9495 1.2336 0.0001 4.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7656 -45.8396 -51.8418 -0.7792 0.0006 0.0008

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