GENERAL INFO

Title: 000223286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.712272486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6106 -1.4432 0.3829 2.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3565 -104.7515 -129.0867 0.1542 4.5632 -5.7352

JOB |

Energies

Energy Value Units
SCF Done: -847.712179537 Eh
Zero-point correction 0.357442 Eh
Thermal correction to Energy 0.378784 Eh
Thermal correction to Enthalpy 0.379729 Eh
Thermal correction to Gibbs Free Energy 0.306806 Eh
Sum of electronic and zero-point Energies -847.354738 Eh
Sum of electronic and thermal Energies -847.333395 Eh
Sum of electronic and thermal Enthalpies -847.332451 Eh
Sum of electronic and thermal Free Energies -847.405373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5111 1.5599 -0.3318 2.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4096 -104.4352 -129.4339 0.1963 -3.7740 -5.5145

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