GENERAL INFO

Title: 000060970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -660.251681537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 0.1676 1.1432 1.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2589 -100.9062 -97.8359 -6.4380 -11.1162 -2.2881

JOB |

Energies

Energy Value Units
SCF Done: -660.251646986 Eh
Zero-point correction 0.352669 Eh
Thermal correction to Energy 0.370173 Eh
Thermal correction to Enthalpy 0.371117 Eh
Thermal correction to Gibbs Free Energy 0.306510 Eh
Sum of electronic and zero-point Energies -659.898978 Eh
Sum of electronic and thermal Energies -659.881474 Eh
Sum of electronic and thermal Enthalpies -659.880530 Eh
Sum of electronic and thermal Free Energies -659.945137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0154 -0.1125 1.1494 1.1550

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4591 -99.5159 -99.0443 -3.7292 -12.3115 -2.4691

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