GENERAL INFO

Title: 000142704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76165
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: -346.218161496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6695 0.0000 0.0087 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4618 -42.2056 -49.1680 -0.0001 2.2483 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -346.218121502 Eh
Zero-point correction 0.130037 Eh
Thermal correction to Energy 0.136664 Eh
Thermal correction to Enthalpy 0.137609 Eh
Thermal correction to Gibbs Free Energy 0.099441 Eh
Sum of electronic and zero-point Energies -346.088084 Eh
Sum of electronic and thermal Energies -346.081457 Eh
Sum of electronic and thermal Enthalpies -346.080513 Eh
Sum of electronic and thermal Free Energies -346.118680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6663 0.0000 0.1020 1.6694

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2035 -42.2062 -49.4660 0.0000 -2.1501 0.0000

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