GENERAL INFO

Title: 000101823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 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: -621.018967510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1834 1.5726 -1.1399 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7451 -86.6607 -95.3894 -12.2252 5.7506 -1.2595

JOB |

Energies

Energy Value Units
SCF Done: -621.018970477 Eh
Zero-point correction 0.318702 Eh
Thermal correction to Energy 0.338364 Eh
Thermal correction to Enthalpy 0.339308 Eh
Thermal correction to Gibbs Free Energy 0.267533 Eh
Sum of electronic and zero-point Energies -620.700268 Eh
Sum of electronic and thermal Energies -620.680607 Eh
Sum of electronic and thermal Enthalpies -620.679663 Eh
Sum of electronic and thermal Free Energies -620.751437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1699 -1.6994 -1.0006 4.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1130 -86.7719 -95.5000 -13.0287 -4.6852 0.4884

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