GENERAL INFO

Title: 000265631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O3
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: -614.306545961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5867 -1.6360 -1.3264 4.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0225 -71.5420 -80.6553 9.3731 8.4588 -2.4789

JOB |

Energies

Energy Value Units
SCF Done: -614.306528004 Eh
Zero-point correction 0.220962 Eh
Thermal correction to Energy 0.235024 Eh
Thermal correction to Enthalpy 0.235968 Eh
Thermal correction to Gibbs Free Energy 0.179885 Eh
Sum of electronic and zero-point Energies -614.085566 Eh
Sum of electronic and thermal Energies -614.071504 Eh
Sum of electronic and thermal Enthalpies -614.070560 Eh
Sum of electronic and thermal Free Energies -614.126643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4869 1.8844 1.2624 4.1597

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4779 -72.5437 -80.0768 -9.5664 -6.2806 -3.5085

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