GENERAL INFO

Title: 000247397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12O3
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: -651.206362272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4615 -0.6149 1.4582 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6558 -73.2812 -88.6797 -2.2614 1.2234 -4.4754

JOB |

Energies

Energy Value Units
SCF Done: -651.206404993 Eh
Zero-point correction 0.204864 Eh
Thermal correction to Energy 0.218355 Eh
Thermal correction to Enthalpy 0.219299 Eh
Thermal correction to Gibbs Free Energy 0.163795 Eh
Sum of electronic and zero-point Energies -651.001541 Eh
Sum of electronic and thermal Energies -650.988050 Eh
Sum of electronic and thermal Enthalpies -650.987106 Eh
Sum of electronic and thermal Free Energies -651.042610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6101 0.8141 -1.1769 2.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8647 -73.0357 -87.8908 1.7225 -3.3831 -3.6696

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