GENERAL INFO

Title: 000231168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N
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: -633.294471966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2253 1.0670 1.6321 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0440 -91.2322 -85.4823 -0.1283 1.3026 4.5912

JOB |

Energies

Energy Value Units
SCF Done: -633.294430400 Eh
Zero-point correction 0.234984 Eh
Thermal correction to Energy 0.247594 Eh
Thermal correction to Enthalpy 0.248538 Eh
Thermal correction to Gibbs Free Energy 0.193307 Eh
Sum of electronic and zero-point Energies -633.059446 Eh
Sum of electronic and thermal Energies -633.046837 Eh
Sum of electronic and thermal Enthalpies -633.045892 Eh
Sum of electronic and thermal Free Energies -633.101123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4366 1.9085 -0.1416 1.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2164 -82.8060 -93.7740 0.5180 0.7200 0.0205

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