GENERAL INFO

Title: 000225115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2
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: -765.888433458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3410 -0.5769 2.1137 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2863 -93.0284 -109.6613 -3.7071 1.0227 2.5887

JOB |

Energies

Energy Value Units
SCF Done: -765.888368211 Eh
Zero-point correction 0.284575 Eh
Thermal correction to Energy 0.300456 Eh
Thermal correction to Enthalpy 0.301400 Eh
Thermal correction to Gibbs Free Energy 0.239529 Eh
Sum of electronic and zero-point Energies -765.603794 Eh
Sum of electronic and thermal Energies -765.587913 Eh
Sum of electronic and thermal Enthalpies -765.586968 Eh
Sum of electronic and thermal Free Energies -765.648840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3680 0.8287 2.0236 2.2175

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3739 -93.8259 -108.8639 -3.6673 -0.3280 -4.5798

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