GENERAL INFO

Title: 000292464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16NP
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: -1052.36420786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1705 2.2634 -1.4887 2.7144

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7122 -99.9273 -128.9437 6.8108 2.2460 -1.5513

JOB |

Energies

Energy Value Units
SCF Done: -1052.36422440 Eh
Zero-point correction 0.281293 Eh
Thermal correction to Energy 0.297101 Eh
Thermal correction to Enthalpy 0.298046 Eh
Thermal correction to Gibbs Free Energy 0.237034 Eh
Sum of electronic and zero-point Energies -1052.082932 Eh
Sum of electronic and thermal Energies -1052.067123 Eh
Sum of electronic and thermal Enthalpies -1052.066179 Eh
Sum of electronic and thermal Free Energies -1052.127191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1851 2.2262 -1.5422 2.7145

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8773 -100.2017 -128.7095 7.0434 2.0026 -2.1888

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