GENERAL INFO

Title: 000006652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -619.855731695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8793 -2.7538 -1.6739 3.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9512 -102.5414 -89.6179 -11.9410 -6.5087 -3.3005

JOB |

Energies

Energy Value Units
SCF Done: -619.855705884 Eh
Zero-point correction 0.300266 Eh
Thermal correction to Energy 0.316904 Eh
Thermal correction to Enthalpy 0.317848 Eh
Thermal correction to Gibbs Free Energy 0.254822 Eh
Sum of electronic and zero-point Energies -619.555439 Eh
Sum of electronic and thermal Energies -619.538802 Eh
Sum of electronic and thermal Enthalpies -619.537858 Eh
Sum of electronic and thermal Free Energies -619.600884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9221 -3.1965 0.2886 3.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2840 -102.2419 -89.3359 13.5657 -0.7551 -3.7586

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