GENERAL INFO

Title: 000260654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.524895161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8741 -0.9960 1.7303 4.3582

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5275 -97.0400 -106.4086 2.1815 -8.7629 2.5283

JOB |

Energies

Energy Value Units
SCF Done: -762.524896020 Eh
Zero-point correction 0.232000 Eh
Thermal correction to Energy 0.246413 Eh
Thermal correction to Enthalpy 0.247357 Eh
Thermal correction to Gibbs Free Energy 0.190090 Eh
Sum of electronic and zero-point Energies -762.292896 Eh
Sum of electronic and thermal Energies -762.278483 Eh
Sum of electronic and thermal Enthalpies -762.277539 Eh
Sum of electronic and thermal Free Energies -762.334806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8402 0.7308 1.9278 4.3586

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4337 -96.4441 -107.3282 0.3037 9.2212 -0.5766

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