GENERAL INFO

Title: 000103425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 O 2
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: -696.195111107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1568 -0.7282 0.2897 1.3972

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1442 -100.2145 -92.4213 2.0263 -0.2340 2.3336

JOB |

Energies

Energy Value Units
SCF Done: -696.195049991 Eh
Zero-point correction 0.327172 Eh
Thermal correction to Energy 0.345459 Eh
Thermal correction to Enthalpy 0.346403 Eh
Thermal correction to Gibbs Free Energy 0.278669 Eh
Sum of electronic and zero-point Energies -695.867878 Eh
Sum of electronic and thermal Energies -695.849591 Eh
Sum of electronic and thermal Enthalpies -695.848647 Eh
Sum of electronic and thermal Free Energies -695.916381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1802 0.7477 0.0215 1.3973

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2150 -100.7373 -91.8286 2.3274 -0.4971 0.6671

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