GENERAL INFO

Title: 000000240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -345.103033145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6583 1.3196 0.0071 3.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8446 -39.2428 -49.5115 4.1407 0.0337 -0.0073

JOB |

Energies

Energy Value Units
SCF Done: -345.103032141 Eh
Zero-point correction 0.107634 Eh
Thermal correction to Energy 0.114042 Eh
Thermal correction to Enthalpy 0.114986 Eh
Thermal correction to Gibbs Free Energy 0.076982 Eh
Sum of electronic and zero-point Energies -344.995398 Eh
Sum of electronic and thermal Energies -344.988990 Eh
Sum of electronic and thermal Enthalpies -344.988046 Eh
Sum of electronic and thermal Free Energies -345.026050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6445 1.3572 -0.0056 3.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5122 -39.3337 -49.5113 -4.2294 0.0313 0.0118

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