GENERAL INFO

Title: 000236066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136714
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: -767.973628873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -2.7736 2.7736

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4123 -90.1557 -100.3629 5.3158 -0.0004 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -767.973626853 Eh
Zero-point correction 0.278242 Eh
Thermal correction to Energy 0.296929 Eh
Thermal correction to Enthalpy 0.297873 Eh
Thermal correction to Gibbs Free Energy 0.227893 Eh
Sum of electronic and zero-point Energies -767.695385 Eh
Sum of electronic and thermal Energies -767.676698 Eh
Sum of electronic and thermal Enthalpies -767.675754 Eh
Sum of electronic and thermal Free Energies -767.745733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0003 -2.7735 2.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3716 -90.1963 -100.2633 5.3356 -0.0004 -0.0009

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