GENERAL INFO

Title: 000032392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 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: -671.348876432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5000 -1.2638 -0.0002 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1142 -94.0449 -97.0266 -9.3612 -0.0060 -0.0197

JOB |

Energies

Energy Value Units
SCF Done: -671.348882035 Eh
Zero-point correction 0.239276 Eh
Thermal correction to Energy 0.251890 Eh
Thermal correction to Enthalpy 0.252835 Eh
Thermal correction to Gibbs Free Energy 0.199982 Eh
Sum of electronic and zero-point Energies -671.109606 Eh
Sum of electronic and thermal Energies -671.096992 Eh
Sum of electronic and thermal Enthalpies -671.096047 Eh
Sum of electronic and thermal Free Energies -671.148900 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5063 -1.2513 -0.0014 2.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1852 -93.8503 -97.0267 -9.2286 -0.0133 -0.0182

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