GENERAL INFO

Title: 000228856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O3
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: -772.525711201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8946 -0.5671 3.9499 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4863 -97.1623 -112.0604 2.6132 -1.9171 7.7062

JOB |

Energies

Energy Value Units
SCF Done: -772.525581650 Eh
Zero-point correction 0.355403 Eh
Thermal correction to Energy 0.373948 Eh
Thermal correction to Enthalpy 0.374892 Eh
Thermal correction to Gibbs Free Energy 0.307666 Eh
Sum of electronic and zero-point Energies -772.170178 Eh
Sum of electronic and thermal Energies -772.151634 Eh
Sum of electronic and thermal Enthalpies -772.150689 Eh
Sum of electronic and thermal Free Energies -772.217916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7570 -0.3092 -4.0073 4.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0387 -95.9873 -113.7096 -1.8227 -2.7178 -7.0010

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