GENERAL INFO

Title: 000020218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 2
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: -539.200649058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8484 -3.1099 -0.4313 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3775 -73.8505 -66.4724 -2.8475 0.9383 -0.3107

JOB |

Energies

Energy Value Units
SCF Done: -539.200684180 Eh
Zero-point correction 0.216523 Eh
Thermal correction to Energy 0.228373 Eh
Thermal correction to Enthalpy 0.229317 Eh
Thermal correction to Gibbs Free Energy 0.180148 Eh
Sum of electronic and zero-point Energies -538.984161 Eh
Sum of electronic and thermal Energies -538.972311 Eh
Sum of electronic and thermal Enthalpies -538.971367 Eh
Sum of electronic and thermal Free Energies -539.020536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8364 3.1089 -0.4612 3.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3921 -74.3309 -66.5135 -2.6737 -1.4007 0.3012

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