GENERAL INFO

Title: 000045434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -862.879064309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4217 -1.2403 0.0064 1.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6319 -104.5532 -137.4693 4.7401 0.0957 -0.1378

JOB |

Energies

Energy Value Units
SCF Done: -862.878998411 Eh
Zero-point correction 0.293552 Eh
Thermal correction to Energy 0.309786 Eh
Thermal correction to Enthalpy 0.310730 Eh
Thermal correction to Gibbs Free Energy 0.250147 Eh
Sum of electronic and zero-point Energies -862.585446 Eh
Sum of electronic and thermal Energies -862.569213 Eh
Sum of electronic and thermal Enthalpies -862.568269 Eh
Sum of electronic and thermal Free Energies -862.628851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4545 1.2287 0.0022 1.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3459 -104.7380 -137.4692 4.9251 -0.0023 0.0010

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