GENERAL INFO

Title: 000178325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104681
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: -735.379690390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7519 -1.9326 1.1157 4.3654

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8831 -107.3615 -97.3876 -4.6431 2.5129 -0.8692

JOB |

Energies

Energy Value Units
SCF Done: -735.379644136 Eh
Zero-point correction 0.358324 Eh
Thermal correction to Energy 0.375624 Eh
Thermal correction to Enthalpy 0.376568 Eh
Thermal correction to Gibbs Free Energy 0.315416 Eh
Sum of electronic and zero-point Energies -735.021320 Eh
Sum of electronic and thermal Energies -735.004020 Eh
Sum of electronic and thermal Enthalpies -735.003076 Eh
Sum of electronic and thermal Free Energies -735.064228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8796 -1.6771 1.0936 4.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7271 -106.7300 -97.4004 -3.9976 2.4575 -1.0051

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