GENERAL INFO

Title: 000291994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12O3
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: -765.395395060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7629 -2.0457 -0.4056 4.3022

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2235 -92.9995 -98.1553 3.5238 1.1010 -1.4011

JOB |

Energies

Energy Value Units
SCF Done: -765.395403382 Eh
Zero-point correction 0.222032 Eh
Thermal correction to Energy 0.236266 Eh
Thermal correction to Enthalpy 0.237210 Eh
Thermal correction to Gibbs Free Energy 0.179055 Eh
Sum of electronic and zero-point Energies -765.173371 Eh
Sum of electronic and thermal Energies -765.159137 Eh
Sum of electronic and thermal Enthalpies -765.158193 Eh
Sum of electronic and thermal Free Energies -765.216349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8162 -1.9510 -0.3768 4.3025

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0049 -93.2109 -98.0092 3.5794 0.8458 -1.7572

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