GENERAL INFO

Title: 000285170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O2
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: -837.657897345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1024 -3.6611 0.0029 3.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9837 -93.7620 -115.2422 -16.1893 0.0107 -0.0170

JOB |

Energies

Energy Value Units
SCF Done: -837.657900713 Eh
Zero-point correction 0.235476 Eh
Thermal correction to Energy 0.250588 Eh
Thermal correction to Enthalpy 0.251532 Eh
Thermal correction to Gibbs Free Energy 0.192917 Eh
Sum of electronic and zero-point Energies -837.422424 Eh
Sum of electronic and thermal Energies -837.407313 Eh
Sum of electronic and thermal Enthalpies -837.406369 Eh
Sum of electronic and thermal Free Energies -837.464984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1255 -3.6541 0.0002 3.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0067 -93.5389 -115.2423 15.8239 -0.0009 0.0001

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