GENERAL INFO

Title: 000071540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46329
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: -621.015592632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7026 1.4230 1.3202 4.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6582 -92.6453 -89.7937 0.5928 -3.9084 -0.0461

JOB |

Energies

Energy Value Units
SCF Done: -621.015479457 Eh
Zero-point correction 0.322310 Eh
Thermal correction to Energy 0.339479 Eh
Thermal correction to Enthalpy 0.340423 Eh
Thermal correction to Gibbs Free Energy 0.277118 Eh
Sum of electronic and zero-point Energies -620.693169 Eh
Sum of electronic and thermal Energies -620.676001 Eh
Sum of electronic and thermal Enthalpies -620.675057 Eh
Sum of electronic and thermal Free Energies -620.738362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7302 1.5947 1.0116 4.1810

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3098 -92.5978 -89.9181 0.1742 -3.8428 0.4219

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