GENERAL INFO

Title: 000157588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -659.092056279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8240 0.5850 -0.0421 1.9160

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9692 -92.9607 -99.8953 3.7637 -0.0353 -1.4698

JOB |

Energies

Energy Value Units
SCF Done: -659.092036101 Eh
Zero-point correction 0.334168 Eh
Thermal correction to Energy 0.349119 Eh
Thermal correction to Enthalpy 0.350063 Eh
Thermal correction to Gibbs Free Energy 0.294342 Eh
Sum of electronic and zero-point Energies -658.757868 Eh
Sum of electronic and thermal Energies -658.742917 Eh
Sum of electronic and thermal Enthalpies -658.741973 Eh
Sum of electronic and thermal Free Energies -658.797694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8301 0.5672 -0.0236 1.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4789 -92.8330 -99.9559 3.7171 0.1070 -1.3368

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