GENERAL INFO

Title: 000170530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -634.486939740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1253 2.5595 0.0014 2.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9483 -88.9770 -98.4967 -8.3427 -0.0079 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -634.486969407 Eh
Zero-point correction 0.254755 Eh
Thermal correction to Energy 0.268558 Eh
Thermal correction to Enthalpy 0.269502 Eh
Thermal correction to Gibbs Free Energy 0.215469 Eh
Sum of electronic and zero-point Energies -634.232214 Eh
Sum of electronic and thermal Energies -634.218411 Eh
Sum of electronic and thermal Enthalpies -634.217467 Eh
Sum of electronic and thermal Free Energies -634.271500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -2.5627 -0.0014 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2247 -90.0817 -98.4973 7.8651 0.0078 0.0006

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