GENERAL INFO

Title: 000010881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6314
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: -345.071018723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0908 0.0002 -0.0072 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0542 -37.1549 -49.5703 -0.0007 0.0611 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -345.071018718 Eh
Zero-point correction 0.107692 Eh
Thermal correction to Energy 0.114167 Eh
Thermal correction to Enthalpy 0.115111 Eh
Thermal correction to Gibbs Free Energy 0.076702 Eh
Sum of electronic and zero-point Energies -344.963327 Eh
Sum of electronic and thermal Energies -344.956852 Eh
Sum of electronic and thermal Enthalpies -344.955908 Eh
Sum of electronic and thermal Free Energies -344.994317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0908 0.0000 -0.0151 5.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0042 -37.1549 -49.5705 0.0000 -0.0708 0.0000

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