GENERAL INFO

Title: 000231509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140015
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: -767.993148796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5690 -0.0502 -2.0517 2.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2111 -87.0097 -94.6512 6.9609 -11.5580 4.0550

JOB |

Energies

Energy Value Units
SCF Done: -767.992954025 Eh
Zero-point correction 0.281273 Eh
Thermal correction to Energy 0.298845 Eh
Thermal correction to Enthalpy 0.299789 Eh
Thermal correction to Gibbs Free Energy 0.234852 Eh
Sum of electronic and zero-point Energies -767.711681 Eh
Sum of electronic and thermal Energies -767.694109 Eh
Sum of electronic and thermal Enthalpies -767.693165 Eh
Sum of electronic and thermal Free Energies -767.758102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6198 0.5354 -1.9656 2.1294

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7014 -90.8056 -91.3000 10.6911 -8.5370 5.3780

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