GENERAL INFO

Title: 000222207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4
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: -766.782623721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9155 -2.1050 3.2405 4.8406

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0449 -87.7369 -93.9884 5.7316 -4.9891 -8.7687

JOB |

Energies

Energy Value Units
SCF Done: -766.782645061 Eh
Zero-point correction 0.258503 Eh
Thermal correction to Energy 0.275339 Eh
Thermal correction to Enthalpy 0.276283 Eh
Thermal correction to Gibbs Free Energy 0.209696 Eh
Sum of electronic and zero-point Energies -766.524142 Eh
Sum of electronic and thermal Energies -766.507306 Eh
Sum of electronic and thermal Enthalpies -766.506362 Eh
Sum of electronic and thermal Free Energies -766.572949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0861 3.3667 -1.6032 4.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3382 -82.0425 -99.2025 -6.7087 0.8677 -3.8074

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