GENERAL INFO

Title: 000111192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88612
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: -765.811470993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 -1.0702 0.4878 1.2696

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6839 -108.5569 -110.3106 -2.0806 7.8934 0.9731

JOB |

Energies

Energy Value Units
SCF Done: -765.811431434 Eh
Zero-point correction 0.279757 Eh
Thermal correction to Energy 0.296859 Eh
Thermal correction to Enthalpy 0.297803 Eh
Thermal correction to Gibbs Free Energy 0.229878 Eh
Sum of electronic and zero-point Energies -765.531674 Eh
Sum of electronic and thermal Energies -765.514572 Eh
Sum of electronic and thermal Enthalpies -765.513628 Eh
Sum of electronic and thermal Free Energies -765.581554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4551 1.1381 0.3305 1.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6435 -108.9761 -109.9309 -3.0691 -7.5289 -1.3072

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