GENERAL INFO

Title: 000227197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143390
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: -803.378179103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3668 -0.0001 3.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1223 -102.4369 -108.7040 -0.0001 -0.0144 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -803.378179103 Eh
Zero-point correction 0.227636 Eh
Thermal correction to Energy 0.242867 Eh
Thermal correction to Enthalpy 0.243811 Eh
Thermal correction to Gibbs Free Energy 0.182662 Eh
Sum of electronic and zero-point Energies -803.150543 Eh
Sum of electronic and thermal Energies -803.135312 Eh
Sum of electronic and thermal Enthalpies -803.134368 Eh
Sum of electronic and thermal Free Energies -803.195517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3668 0.0001 3.3668

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1223 -102.7001 -108.7040 0.0000 0.0144 0.0003

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