GENERAL INFO

Title: 000291529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O
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: -723.281833440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9472 -2.8471 -1.5100 3.3590

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1812 -100.9896 -102.0049 -11.0229 -5.9902 2.1403

JOB |

Energies

Energy Value Units
SCF Done: -723.281826401 Eh
Zero-point correction 0.204582 Eh
Thermal correction to Energy 0.217151 Eh
Thermal correction to Enthalpy 0.218096 Eh
Thermal correction to Gibbs Free Energy 0.164193 Eh
Sum of electronic and zero-point Energies -723.077245 Eh
Sum of electronic and thermal Energies -723.064675 Eh
Sum of electronic and thermal Enthalpies -723.063731 Eh
Sum of electronic and thermal Free Energies -723.117634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9426 -3.2229 0.0813 3.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2608 -99.1618 -103.5983 -12.5315 0.1866 0.8390

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