GENERAL INFO

Title: 000100411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81557
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: -421.411321093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7188 -1.2352 1.3443 5.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7011 -45.5298 -56.2786 3.8415 -3.0283 1.7988

JOB |

Energies

Energy Value Units
SCF Done: -421.411322327 Eh
Zero-point correction 0.131705 Eh
Thermal correction to Energy 0.140338 Eh
Thermal correction to Enthalpy 0.141282 Eh
Thermal correction to Gibbs Free Energy 0.098653 Eh
Sum of electronic and zero-point Energies -421.279618 Eh
Sum of electronic and thermal Energies -421.270984 Eh
Sum of electronic and thermal Enthalpies -421.270040 Eh
Sum of electronic and thermal Free Energies -421.312669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7073 1.1992 1.4152 5.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7446 -45.6214 -56.2515 3.8219 2.6688 -1.8221

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