GENERAL INFO

Title: 000027791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -462.822192092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6559 -1.0950 1.1010 1.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7404 -59.7471 -71.2257 -4.0729 4.2225 2.2947

JOB |

Energies

Energy Value Units
SCF Done: -462.822208154 Eh
Zero-point correction 0.190315 Eh
Thermal correction to Energy 0.201309 Eh
Thermal correction to Enthalpy 0.202254 Eh
Thermal correction to Gibbs Free Energy 0.152182 Eh
Sum of electronic and zero-point Energies -462.631893 Eh
Sum of electronic and thermal Energies -462.620899 Eh
Sum of electronic and thermal Enthalpies -462.619955 Eh
Sum of electronic and thermal Free Energies -462.670027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6574 -0.9892 1.1960 1.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0219 -59.5406 -71.4319 -3.3814 4.4669 1.3112

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