GENERAL INFO

Title: 000195409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 4
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: -767.983971594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3828 -1.3403 2.4589 2.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7643 -99.8087 -96.4421 -14.4309 4.4314 3.7243

JOB |

Energies

Energy Value Units
SCF Done: -767.983981128 Eh
Zero-point correction 0.281457 Eh
Thermal correction to Energy 0.298323 Eh
Thermal correction to Enthalpy 0.299267 Eh
Thermal correction to Gibbs Free Energy 0.235731 Eh
Sum of electronic and zero-point Energies -767.702524 Eh
Sum of electronic and thermal Energies -767.685658 Eh
Sum of electronic and thermal Enthalpies -767.684714 Eh
Sum of electronic and thermal Free Energies -767.748251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4957 1.4151 2.3960 2.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3531 -95.4875 -96.1854 -14.4987 -4.6011 -3.6477

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