GENERAL INFO

Title: 000109171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85530
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: -656.964321334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1841 1.6700 0.4835 1.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4324 -96.5010 -89.6322 5.6265 1.4690 -1.5429

JOB |

Energies

Energy Value Units
SCF Done: -656.964223237 Eh
Zero-point correction 0.306126 Eh
Thermal correction to Energy 0.319184 Eh
Thermal correction to Enthalpy 0.320129 Eh
Thermal correction to Gibbs Free Energy 0.266520 Eh
Sum of electronic and zero-point Energies -656.658097 Eh
Sum of electronic and thermal Energies -656.645039 Eh
Sum of electronic and thermal Enthalpies -656.644095 Eh
Sum of electronic and thermal Free Energies -656.697704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1459 1.5852 0.7230 1.7484

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1643 -96.2378 -90.2594 4.8378 2.2320 -2.5801

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