GENERAL INFO

Title: 000299988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O
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: -659.103280396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1834 -0.2141 1.5307 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9896 -88.2575 -102.4002 -0.9857 0.3204 -1.7912

JOB |

Energies

Energy Value Units
SCF Done: -659.103178811 Eh
Zero-point correction 0.327011 Eh
Thermal correction to Energy 0.344156 Eh
Thermal correction to Enthalpy 0.345101 Eh
Thermal correction to Gibbs Free Energy 0.283070 Eh
Sum of electronic and zero-point Energies -658.776167 Eh
Sum of electronic and thermal Energies -658.759022 Eh
Sum of electronic and thermal Enthalpies -658.758078 Eh
Sum of electronic and thermal Free Energies -658.820109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1664 -0.3208 1.5138 1.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9481 -88.1785 -102.6251 -1.0365 0.3630 -0.6751

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