GENERAL INFO

Title: 000225938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O4
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: -689.492413999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8503 -0.5259 -1.5929 1.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8579 -84.8691 -91.1556 12.5711 14.5519 -6.8130

JOB |

Energies

Energy Value Units
SCF Done: -689.492423420 Eh
Zero-point correction 0.223725 Eh
Thermal correction to Energy 0.238737 Eh
Thermal correction to Enthalpy 0.239682 Eh
Thermal correction to Gibbs Free Energy 0.181106 Eh
Sum of electronic and zero-point Energies -689.268699 Eh
Sum of electronic and thermal Energies -689.253686 Eh
Sum of electronic and thermal Enthalpies -689.252742 Eh
Sum of electronic and thermal Free Energies -689.311317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6466 -1.7204 0.4002 1.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5387 -101.4183 -80.3217 -14.3929 -0.3345 -2.4015

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