GENERAL INFO

Title: 000283136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O4
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: -767.997459560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0442 1.1105 -0.0489 1.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1473 -85.5643 -103.1166 -0.0561 7.0391 7.0920

JOB |

Energies

Energy Value Units
SCF Done: -767.997458646 Eh
Zero-point correction 0.280912 Eh
Thermal correction to Energy 0.298468 Eh
Thermal correction to Enthalpy 0.299412 Eh
Thermal correction to Gibbs Free Energy 0.233551 Eh
Sum of electronic and zero-point Energies -767.716547 Eh
Sum of electronic and thermal Energies -767.698990 Eh
Sum of electronic and thermal Enthalpies -767.698046 Eh
Sum of electronic and thermal Free Energies -767.763908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2605 1.5020 0.0091 1.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7134 -85.4598 -104.2554 -1.0405 8.3306 2.6222

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