GENERAL INFO

Title: 000236124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O4
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: -688.287906678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5292 1.6616 -0.8450 2.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2877 -75.1680 -87.2584 6.5266 -3.7463 2.7243

JOB |

Energies

Energy Value Units
SCF Done: -688.287921245 Eh
Zero-point correction 0.202938 Eh
Thermal correction to Energy 0.216827 Eh
Thermal correction to Enthalpy 0.217771 Eh
Thermal correction to Gibbs Free Energy 0.160556 Eh
Sum of electronic and zero-point Energies -688.084983 Eh
Sum of electronic and thermal Energies -688.071094 Eh
Sum of electronic and thermal Enthalpies -688.070150 Eh
Sum of electronic and thermal Free Energies -688.127366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5394 -1.5383 -1.0383 2.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8334 -75.0618 -87.5556 6.3226 5.0883 -0.9987

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