GENERAL INFO

Title: 000049722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 O 3
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: -690.465111324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5504 -0.6108 0.2020 3.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8260 -94.2609 -90.2693 13.0572 2.1169 0.1206

JOB |

Energies

Energy Value Units
SCF Done: -690.465106641 Eh
Zero-point correction 0.234592 Eh
Thermal correction to Energy 0.248552 Eh
Thermal correction to Enthalpy 0.249496 Eh
Thermal correction to Gibbs Free Energy 0.192565 Eh
Sum of electronic and zero-point Energies -690.230515 Eh
Sum of electronic and thermal Energies -690.216555 Eh
Sum of electronic and thermal Enthalpies -690.215611 Eh
Sum of electronic and thermal Free Energies -690.272541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5268 -0.6729 0.3569 3.6082

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4734 -94.7458 -90.0843 12.6099 3.0198 0.6931

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