GENERAL INFO

Title: 000002879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2258
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: -346.307491494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6450 -1.5767 -0.0485 1.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0546 -41.1933 -51.5106 5.9790 -0.0969 0.0232

JOB |

Energies

Energy Value Units
SCF Done: -346.307491291 Eh
Zero-point correction 0.129048 Eh
Thermal correction to Energy 0.136615 Eh
Thermal correction to Enthalpy 0.137559 Eh
Thermal correction to Gibbs Free Energy 0.096631 Eh
Sum of electronic and zero-point Energies -346.178444 Eh
Sum of electronic and thermal Energies -346.170877 Eh
Sum of electronic and thermal Enthalpies -346.169932 Eh
Sum of electronic and thermal Free Energies -346.210860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6248 1.5848 0.0519 1.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9193 -41.3986 -51.5099 -6.0323 0.1114 0.0219

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