GENERAL INFO

Title: 000139109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -347.488286818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3981 -0.0022 -0.0012 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6184 -46.0710 -46.5150 -0.0068 -0.0037 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -347.488286824 Eh
Zero-point correction 0.154823 Eh
Thermal correction to Energy 0.161406 Eh
Thermal correction to Enthalpy 0.162350 Eh
Thermal correction to Gibbs Free Energy 0.124191 Eh
Sum of electronic and zero-point Energies -347.333464 Eh
Sum of electronic and thermal Energies -347.326881 Eh
Sum of electronic and thermal Enthalpies -347.325937 Eh
Sum of electronic and thermal Free Energies -347.364096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3981 0.0015 0.0000 3.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8201 -46.0710 -46.5149 0.0046 0.0001 0.0001

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