GENERAL INFO

Title: 000241917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.023914631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0807 -1.4344 0.0060 1.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5010 -106.7264 -89.6074 -1.7761 -0.0115 0.0453

JOB |

Energies

Energy Value Units
SCF Done: -695.023924923 Eh
Zero-point correction 0.305381 Eh
Thermal correction to Energy 0.322534 Eh
Thermal correction to Enthalpy 0.323478 Eh
Thermal correction to Gibbs Free Energy 0.257220 Eh
Sum of electronic and zero-point Energies -694.718544 Eh
Sum of electronic and thermal Energies -694.701391 Eh
Sum of electronic and thermal Enthalpies -694.700447 Eh
Sum of electronic and thermal Free Energies -694.766705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0943 -1.4336 0.0024 1.4367

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4982 -106.5162 -89.6072 -1.3300 -0.0142 0.0015

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