GENERAL INFO

Title: 000186226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 1
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: -864.060917921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4714 1.8281 -0.0176 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3304 -114.6395 -133.6665 -1.7561 0.0391 -0.1805

JOB |

Energies

Energy Value Units
SCF Done: -864.060913201 Eh
Zero-point correction 0.313799 Eh
Thermal correction to Energy 0.331160 Eh
Thermal correction to Enthalpy 0.332104 Eh
Thermal correction to Gibbs Free Energy 0.269107 Eh
Sum of electronic and zero-point Energies -863.747115 Eh
Sum of electronic and thermal Energies -863.729753 Eh
Sum of electronic and thermal Enthalpies -863.728809 Eh
Sum of electronic and thermal Free Energies -863.791806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4891 -1.8236 0.0000 1.8880

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2427 -114.6777 -133.6679 -1.7204 -0.0005 -0.0006

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