GENERAL INFO

Title: 000246901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16N2
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: -841.988299840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5029 -0.8848 5.1144 5.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9223 -113.4541 -128.6721 6.8668 -25.1490 3.1020

JOB |

Energies

Energy Value Units
SCF Done: -841.988292292 Eh
Zero-point correction 0.296745 Eh
Thermal correction to Energy 0.313691 Eh
Thermal correction to Enthalpy 0.314636 Eh
Thermal correction to Gibbs Free Energy 0.252612 Eh
Sum of electronic and zero-point Energies -841.691548 Eh
Sum of electronic and thermal Energies -841.674601 Eh
Sum of electronic and thermal Enthalpies -841.673657 Eh
Sum of electronic and thermal Free Energies -841.735680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3447 0.9307 5.1503 5.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0130 -113.9902 -130.4188 6.8684 24.5254 -4.2637

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