GENERAL INFO

Title: 000291033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182199
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: -786.683597403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6920 0.0000 -1.4320 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4299 -108.5265 -117.5115 0.0023 -4.8375 0.0177

JOB |

Energies

Energy Value Units
SCF Done: -786.683596156 Eh
Zero-point correction 0.277568 Eh
Thermal correction to Energy 0.292217 Eh
Thermal correction to Enthalpy 0.293161 Eh
Thermal correction to Gibbs Free Energy 0.233942 Eh
Sum of electronic and zero-point Energies -786.406028 Eh
Sum of electronic and thermal Energies -786.391379 Eh
Sum of electronic and thermal Enthalpies -786.390435 Eh
Sum of electronic and thermal Free Energies -786.449655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6871 -0.0036 1.4379 2.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3423 -108.5264 -117.6003 0.0095 -4.7908 0.0050

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