GENERAL INFO

Title: 000188128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118044
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: -672.533397406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0992 0.7005 -0.7253 1.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8403 -96.5242 -104.0888 1.5429 -1.3778 -2.3244

JOB |

Energies

Energy Value Units
SCF Done: -672.533317620 Eh
Zero-point correction 0.263458 Eh
Thermal correction to Energy 0.277312 Eh
Thermal correction to Enthalpy 0.278257 Eh
Thermal correction to Gibbs Free Energy 0.222786 Eh
Sum of electronic and zero-point Energies -672.269859 Eh
Sum of electronic and thermal Energies -672.256005 Eh
Sum of electronic and thermal Enthalpies -672.255061 Eh
Sum of electronic and thermal Free Energies -672.310531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0286 -0.7373 0.6952 1.0138

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4877 -96.2851 -104.3136 -0.3636 0.8638 -1.9677

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