GENERAL INFO

Title: 000257939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12O3
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: -803.426970189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.4542 0.0006 7.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5275 -95.3709 -107.8609 0.0003 0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -803.426970189 Eh
Zero-point correction 0.229337 Eh
Thermal correction to Energy 0.244525 Eh
Thermal correction to Enthalpy 0.245469 Eh
Thermal correction to Gibbs Free Energy 0.187145 Eh
Sum of electronic and zero-point Energies -803.197633 Eh
Sum of electronic and thermal Energies -803.182445 Eh
Sum of electronic and thermal Enthalpies -803.181501 Eh
Sum of electronic and thermal Free Energies -803.239825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.4542 0.0006 7.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5275 -97.2302 -107.8609 0.0000 -0.0001 -0.0016

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