GENERAL INFO

Title: 000137953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -383.129572262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7461 -1.4280 0.0004 4.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7202 -45.5035 -53.5793 5.1851 -0.0007 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -383.129573794 Eh
Zero-point correction 0.113409 Eh
Thermal correction to Energy 0.120132 Eh
Thermal correction to Enthalpy 0.121077 Eh
Thermal correction to Gibbs Free Energy 0.082260 Eh
Sum of electronic and zero-point Energies -383.016165 Eh
Sum of electronic and thermal Energies -383.009441 Eh
Sum of electronic and thermal Enthalpies -383.008497 Eh
Sum of electronic and thermal Free Energies -383.047313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6798 1.5907 0.0004 4.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9662 -46.0178 -53.5792 5.6409 0.0004 -0.0001

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