GENERAL INFO

Title: 000268174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164599
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: -614.332409953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6193 -0.3944 2.0923 4.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0314 -73.6559 -77.3230 -4.3820 -3.7910 3.7036

JOB |

Energies

Energy Value Units
SCF Done: -614.332424037 Eh
Zero-point correction 0.219445 Eh
Thermal correction to Energy 0.233464 Eh
Thermal correction to Enthalpy 0.234408 Eh
Thermal correction to Gibbs Free Energy 0.176835 Eh
Sum of electronic and zero-point Energies -614.112979 Eh
Sum of electronic and thermal Energies -614.098960 Eh
Sum of electronic and thermal Enthalpies -614.098016 Eh
Sum of electronic and thermal Free Energies -614.155589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9881 -1.1738 -2.7066 4.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7678 -79.4839 -79.6527 6.1567 -1.2889 -0.9434

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