GENERAL INFO

Title: 000277096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O
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: -621.037443521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5544 1.7678 -0.6136 1.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6881 -90.1249 -93.8030 -4.6511 3.1080 -0.0568

JOB |

Energies

Energy Value Units
SCF Done: -621.037463620 Eh
Zero-point correction 0.326232 Eh
Thermal correction to Energy 0.342068 Eh
Thermal correction to Enthalpy 0.343012 Eh
Thermal correction to Gibbs Free Energy 0.284109 Eh
Sum of electronic and zero-point Energies -620.711232 Eh
Sum of electronic and thermal Energies -620.695396 Eh
Sum of electronic and thermal Enthalpies -620.694452 Eh
Sum of electronic and thermal Free Energies -620.753355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6048 -1.8061 0.4247 1.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4208 -90.3327 -93.9461 4.7232 -2.3779 0.6153

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