GENERAL INFO

Title: 000103607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83604
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: -735.441093667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1358 0.6669 -1.3190 1.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1604 -100.8544 -106.7388 0.2048 3.5538 2.1016

JOB |

Energies

Energy Value Units
SCF Done: -735.441141394 Eh
Zero-point correction 0.353561 Eh
Thermal correction to Energy 0.373576 Eh
Thermal correction to Enthalpy 0.374520 Eh
Thermal correction to Gibbs Free Energy 0.304169 Eh
Sum of electronic and zero-point Energies -735.087580 Eh
Sum of electronic and thermal Energies -735.067565 Eh
Sum of electronic and thermal Enthalpies -735.066621 Eh
Sum of electronic and thermal Free Energies -735.136972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0916 0.8034 -1.2449 1.4845

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5618 -101.4011 -105.6702 -0.2302 3.8766 2.7549

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