GENERAL INFO

Title: 000250495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.410073691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1795 -1.0960 0.0574 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3758 -107.0754 -102.8600 -2.7543 2.7260 0.6119

JOB |

Energies

Energy Value Units
SCF Done: -735.409983202 Eh
Zero-point correction 0.357977 Eh
Thermal correction to Energy 0.375545 Eh
Thermal correction to Enthalpy 0.376489 Eh
Thermal correction to Gibbs Free Energy 0.310676 Eh
Sum of electronic and zero-point Energies -735.052006 Eh
Sum of electronic and thermal Energies -735.034438 Eh
Sum of electronic and thermal Enthalpies -735.033494 Eh
Sum of electronic and thermal Free Energies -735.099307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0504 -1.0915 -0.2072 1.1121

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6404 -107.1583 -102.9729 -0.7626 1.1197 -0.0031

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