GENERAL INFO

Title: 000296818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2
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: -919.267730938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3656 -1.1423 -0.9164 2.0023

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2288 -126.0559 -126.6734 -2.8719 -1.8626 1.6037

JOB |

Energies

Energy Value Units
SCF Done: -919.267628683 Eh
Zero-point correction 0.329324 Eh
Thermal correction to Energy 0.347985 Eh
Thermal correction to Enthalpy 0.348929 Eh
Thermal correction to Gibbs Free Energy 0.277436 Eh
Sum of electronic and zero-point Energies -918.938304 Eh
Sum of electronic and thermal Energies -918.919643 Eh
Sum of electronic and thermal Enthalpies -918.918699 Eh
Sum of electronic and thermal Free Energies -918.990193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3925 0.9998 1.0345 2.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1308 -126.5296 -126.3751 2.6621 2.0693 1.4999

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