GENERAL INFO

Title: 000259797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O
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: -915.923839248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 0.4740 2.8041 2.8453

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9276 -133.8473 -117.2544 1.9575 1.8293 2.8439

JOB |

Energies

Energy Value Units
SCF Done: -915.923827223 Eh
Zero-point correction 0.276826 Eh
Thermal correction to Energy 0.293915 Eh
Thermal correction to Enthalpy 0.294859 Eh
Thermal correction to Gibbs Free Energy 0.230672 Eh
Sum of electronic and zero-point Energies -915.647002 Eh
Sum of electronic and thermal Energies -915.629912 Eh
Sum of electronic and thermal Enthalpies -915.628968 Eh
Sum of electronic and thermal Free Energies -915.693156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1752 2.8397 -0.0052 2.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6811 -117.1905 -134.3868 0.1433 -0.0118 0.0119

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