GENERAL INFO

Title: 000279550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175355
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: -762.509975268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2092 -2.2314 0.6101 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3019 -104.8942 -108.0891 1.8454 -6.9143 4.8399

JOB |

Energies

Energy Value Units
SCF Done: -762.509967464 Eh
Zero-point correction 0.230747 Eh
Thermal correction to Energy 0.246012 Eh
Thermal correction to Enthalpy 0.246956 Eh
Thermal correction to Gibbs Free Energy 0.185519 Eh
Sum of electronic and zero-point Energies -762.279220 Eh
Sum of electronic and thermal Energies -762.263956 Eh
Sum of electronic and thermal Enthalpies -762.263011 Eh
Sum of electronic and thermal Free Energies -762.324448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -1.3386 1.8983 2.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2265 -112.0232 -102.5987 -5.1133 -1.2621 3.1116

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