GENERAL INFO

Title: 000030931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20523
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: -803.454364896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1926 -2.9679 0.5771 4.3971

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7845 -97.8761 -104.3358 8.5934 -4.1417 -2.6984

JOB |

Energies

Energy Value Units
SCF Done: -803.454347187 Eh
Zero-point correction 0.228831 Eh
Thermal correction to Energy 0.244246 Eh
Thermal correction to Enthalpy 0.245190 Eh
Thermal correction to Gibbs Free Energy 0.183467 Eh
Sum of electronic and zero-point Energies -803.225516 Eh
Sum of electronic and thermal Energies -803.210101 Eh
Sum of electronic and thermal Enthalpies -803.209157 Eh
Sum of electronic and thermal Free Energies -803.270880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0824 -3.1115 0.3816 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0952 -98.0803 -104.9353 8.9185 -2.5609 -1.9153

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