GENERAL INFO

Title: 000219140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15N
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: -786.684998319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3451 -2.1050 -0.5426 2.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9797 -109.3290 -112.8957 -2.2792 3.1988 2.9818

JOB |

Energies

Energy Value Units
SCF Done: -786.684957734 Eh
Zero-point correction 0.278544 Eh
Thermal correction to Energy 0.294496 Eh
Thermal correction to Enthalpy 0.295441 Eh
Thermal correction to Gibbs Free Energy 0.233449 Eh
Sum of electronic and zero-point Energies -786.406414 Eh
Sum of electronic and thermal Energies -786.390461 Eh
Sum of electronic and thermal Enthalpies -786.389517 Eh
Sum of electronic and thermal Free Energies -786.451509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5917 2.1162 0.1247 2.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0451 -108.1243 -114.1972 2.2389 -3.1621 1.9281

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