GENERAL INFO

Title: 000057939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -656.898599068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6324 0.6686 1.4313 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4696 -86.0933 -96.0257 -2.5451 -3.8677 -2.3147

JOB |

Energies

Energy Value Units
SCF Done: -656.898498001 Eh
Zero-point correction 0.299833 Eh
Thermal correction to Energy 0.315699 Eh
Thermal correction to Enthalpy 0.316644 Eh
Thermal correction to Gibbs Free Energy 0.255559 Eh
Sum of electronic and zero-point Energies -656.598665 Eh
Sum of electronic and thermal Energies -656.582799 Eh
Sum of electronic and thermal Enthalpies -656.581854 Eh
Sum of electronic and thermal Free Energies -656.642939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5566 -0.4102 -1.5549 1.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9449 -85.9610 -96.8479 1.5044 4.0431 -0.5910

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