GENERAL INFO

Title: 000250488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4
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: -845.323334985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2764 1.3006 0.0810 2.6230

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6380 -107.1774 -107.2098 -1.8435 -10.4462 -7.6689

JOB |

Energies

Energy Value Units
SCF Done: -845.323289579 Eh
Zero-point correction 0.318218 Eh
Thermal correction to Energy 0.335715 Eh
Thermal correction to Enthalpy 0.336659 Eh
Thermal correction to Gibbs Free Energy 0.269745 Eh
Sum of electronic and zero-point Energies -845.005071 Eh
Sum of electronic and thermal Energies -844.987574 Eh
Sum of electronic and thermal Enthalpies -844.986630 Eh
Sum of electronic and thermal Free Energies -845.053544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1822 -1.1085 -0.9438 2.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2845 -114.5937 -101.4584 -7.3572 7.6319 2.8227

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