GENERAL INFO

Title: 000147321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 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: -672.543400314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7897 0.3532 0.0286 3.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7770 -87.1283 -108.3211 2.6038 0.2172 -1.0663

JOB |

Energies

Energy Value Units
SCF Done: -672.543415539 Eh
Zero-point correction 0.262391 Eh
Thermal correction to Energy 0.276565 Eh
Thermal correction to Enthalpy 0.277509 Eh
Thermal correction to Gibbs Free Energy 0.221537 Eh
Sum of electronic and zero-point Energies -672.281024 Eh
Sum of electronic and thermal Energies -672.266850 Eh
Sum of electronic and thermal Enthalpies -672.265906 Eh
Sum of electronic and thermal Free Energies -672.321878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7931 -0.3140 0.0167 3.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9940 -87.1428 -108.3785 2.2932 -0.0603 0.0017

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