GENERAL INFO

Title: 000238944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145081
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: -688.307180657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3264 0.3586 -0.3926 2.3864

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6034 -82.7815 -82.3819 7.3814 -10.5903 -1.7916

JOB |

Energies

Energy Value Units
SCF Done: -688.307155107 Eh
Zero-point correction 0.201685 Eh
Thermal correction to Energy 0.215331 Eh
Thermal correction to Enthalpy 0.216275 Eh
Thermal correction to Gibbs Free Energy 0.161472 Eh
Sum of electronic and zero-point Energies -688.105470 Eh
Sum of electronic and thermal Energies -688.091824 Eh
Sum of electronic and thermal Enthalpies -688.090880 Eh
Sum of electronic and thermal Free Energies -688.145683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3474 -0.4276 0.0104 2.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2049 -82.1647 -84.3160 11.9298 -0.0086 -0.0047

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