GENERAL INFO

Title: 000006501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3594
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: -690.426402568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3179 1.7390 2.8194 3.5651

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9100 -86.5926 -85.6439 0.3988 0.7203 -4.0132

JOB |

Energies

Energy Value Units
SCF Done: -690.426387804 Eh
Zero-point correction 0.231419 Eh
Thermal correction to Energy 0.246440 Eh
Thermal correction to Enthalpy 0.247384 Eh
Thermal correction to Gibbs Free Energy 0.187514 Eh
Sum of electronic and zero-point Energies -690.194969 Eh
Sum of electronic and thermal Energies -690.179948 Eh
Sum of electronic and thermal Enthalpies -690.179004 Eh
Sum of electronic and thermal Free Energies -690.238873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1901 -0.5537 3.3154 3.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9527 -83.7209 -89.0727 0.0836 -0.5835 3.3694

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