GENERAL INFO

Title: 000108464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 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: -581.784030320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4605 1.6294 0.3869 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6306 -89.1594 -85.4474 3.5984 -0.7660 -2.9586

JOB |

Energies

Energy Value Units
SCF Done: -581.784040116 Eh
Zero-point correction 0.300777 Eh
Thermal correction to Energy 0.313458 Eh
Thermal correction to Enthalpy 0.314402 Eh
Thermal correction to Gibbs Free Energy 0.262402 Eh
Sum of electronic and zero-point Energies -581.483263 Eh
Sum of electronic and thermal Energies -581.470582 Eh
Sum of electronic and thermal Enthalpies -581.469638 Eh
Sum of electronic and thermal Free Energies -581.521638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4949 -1.6048 -0.4433 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7581 -88.8198 -85.6813 -3.7479 0.5643 -3.0504

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