GENERAL INFO

Title: 000076147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -803.454048802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5414 -0.7712 -2.1585 2.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1270 -96.8434 -102.9471 -1.7738 1.6932 5.4898

JOB |

Energies

Energy Value Units
SCF Done: -803.454042453 Eh
Zero-point correction 0.228846 Eh
Thermal correction to Energy 0.244131 Eh
Thermal correction to Enthalpy 0.245075 Eh
Thermal correction to Gibbs Free Energy 0.183795 Eh
Sum of electronic and zero-point Energies -803.225197 Eh
Sum of electronic and thermal Energies -803.209912 Eh
Sum of electronic and thermal Enthalpies -803.208968 Eh
Sum of electronic and thermal Free Energies -803.270247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5584 -1.2884 -1.8910 2.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9987 -94.4710 -105.3798 -0.9977 1.6322 3.4786

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