GENERAL INFO

Title: 000184024
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 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: -735.463349789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1072 0.0649 0.2332 2.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7488 -105.1181 -97.6636 -13.3523 -12.0805 -0.4427

JOB |

Energies

Energy Value Units
SCF Done: -735.463346087 Eh
Zero-point correction 0.354683 Eh
Thermal correction to Energy 0.374631 Eh
Thermal correction to Enthalpy 0.375575 Eh
Thermal correction to Gibbs Free Energy 0.305111 Eh
Sum of electronic and zero-point Energies -735.108664 Eh
Sum of electronic and thermal Energies -735.088716 Eh
Sum of electronic and thermal Enthalpies -735.087771 Eh
Sum of electronic and thermal Free Energies -735.158235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1046 0.0798 -0.2518 2.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7392 -105.3195 -97.8715 13.2901 -12.1818 0.7000

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