GENERAL INFO

Title: 000150468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 N 3
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: -896.055289405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6319 -2.5832 1.1657 3.8676

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3933 -116.4053 -124.8793 6.1479 4.1666 0.2663

JOB |

Energies

Energy Value Units
SCF Done: -896.055267592 Eh
Zero-point correction 0.290680 Eh
Thermal correction to Energy 0.307777 Eh
Thermal correction to Enthalpy 0.308721 Eh
Thermal correction to Gibbs Free Energy 0.243928 Eh
Sum of electronic and zero-point Energies -895.764588 Eh
Sum of electronic and thermal Energies -895.747491 Eh
Sum of electronic and thermal Enthalpies -895.746547 Eh
Sum of electronic and thermal Free Energies -895.811339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6181 -2.4395 -1.4669 3.8675

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1340 -116.9412 -124.9830 -7.0538 3.0567 1.2632

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