GENERAL INFO

Title: 000198411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119398
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: -621.070507109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0622 0.3554 0.0001 2.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8331 -90.1352 -96.2876 4.4247 -0.0005 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -621.070514958 Eh
Zero-point correction 0.323648 Eh
Thermal correction to Energy 0.341175 Eh
Thermal correction to Enthalpy 0.342119 Eh
Thermal correction to Gibbs Free Energy 0.280452 Eh
Sum of electronic and zero-point Energies -620.746867 Eh
Sum of electronic and thermal Energies -620.729340 Eh
Sum of electronic and thermal Enthalpies -620.728396 Eh
Sum of electronic and thermal Free Energies -620.790063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0600 0.3685 -0.0001 2.0927

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7939 -90.1272 -96.2877 -4.2138 -0.0007 0.0000

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