GENERAL INFO

Title: 000165864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -765.401417005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6145 4.1310 -0.0005 4.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3126 -102.8735 -100.5053 -20.4220 -0.0003 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -765.401392080 Eh
Zero-point correction 0.221678 Eh
Thermal correction to Energy 0.236095 Eh
Thermal correction to Enthalpy 0.237039 Eh
Thermal correction to Gibbs Free Energy 0.180759 Eh
Sum of electronic and zero-point Energies -765.179714 Eh
Sum of electronic and thermal Energies -765.165297 Eh
Sum of electronic and thermal Enthalpies -765.164353 Eh
Sum of electronic and thermal Free Energies -765.220633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3835 -4.2139 0.0005 4.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2083 -104.8591 -100.5056 19.3787 0.0001 0.0024

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