GENERAL INFO

Title: 000146485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -786.723476258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8371 0.0018 0.5833 1.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1270 -103.5331 -117.6209 -0.0095 3.2804 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -786.723477681 Eh
Zero-point correction 0.281336 Eh
Thermal correction to Energy 0.295440 Eh
Thermal correction to Enthalpy 0.296384 Eh
Thermal correction to Gibbs Free Energy 0.240005 Eh
Sum of electronic and zero-point Energies -786.442142 Eh
Sum of electronic and thermal Energies -786.428038 Eh
Sum of electronic and thermal Enthalpies -786.427094 Eh
Sum of electronic and thermal Free Energies -786.483473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8402 -0.0028 0.5734 1.9274

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2081 -103.5332 -117.6632 -0.0111 -3.1991 -0.0032

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