GENERAL INFO

Title: 000254869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156995
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: -723.296772101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3914 -3.3637 -1.2773 7.3346

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6740 -99.7392 -97.4282 9.0386 3.9410 4.1540

JOB |

Energies

Energy Value Units
SCF Done: -723.296772264 Eh
Zero-point correction 0.205618 Eh
Thermal correction to Energy 0.218203 Eh
Thermal correction to Enthalpy 0.219147 Eh
Thermal correction to Gibbs Free Energy 0.165915 Eh
Sum of electronic and zero-point Energies -723.091155 Eh
Sum of electronic and thermal Energies -723.078569 Eh
Sum of electronic and thermal Enthalpies -723.077625 Eh
Sum of electronic and thermal Free Energies -723.130857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3625 -3.6308 0.3662 7.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7319 -95.9383 -101.2047 9.7353 -0.7842 3.7140

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