GENERAL INFO

Title: 000170100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 2
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: -765.847087800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7041 0.2864 -1.1263 7.7913

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7261 -112.9724 -102.8410 -4.3724 -1.2656 4.6059

JOB |

Energies

Energy Value Units
SCF Done: -765.847095122 Eh
Zero-point correction 0.280479 Eh
Thermal correction to Energy 0.298060 Eh
Thermal correction to Enthalpy 0.299004 Eh
Thermal correction to Gibbs Free Energy 0.232258 Eh
Sum of electronic and zero-point Energies -765.566616 Eh
Sum of electronic and thermal Energies -765.549035 Eh
Sum of electronic and thermal Enthalpies -765.548091 Eh
Sum of electronic and thermal Free Energies -765.614837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7209 -0.8340 -0.6268 7.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6278 -101.1908 -114.7249 -3.1479 3.7493 -0.2661

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