GENERAL INFO

Title: 000256445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H13N
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: -785.499049000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5638 -0.4045 0.0010 2.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6413 -103.0389 -114.8876 0.4649 -0.0019 -0.0648

JOB |

Energies

Energy Value Units
SCF Done: -785.499060526 Eh
Zero-point correction 0.257351 Eh
Thermal correction to Energy 0.271296 Eh
Thermal correction to Enthalpy 0.272240 Eh
Thermal correction to Gibbs Free Energy 0.215931 Eh
Sum of electronic and zero-point Energies -785.241710 Eh
Sum of electronic and thermal Energies -785.227765 Eh
Sum of electronic and thermal Enthalpies -785.226820 Eh
Sum of electronic and thermal Free Energies -785.283129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5455 -0.5080 -0.0003 2.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5154 -103.0260 -114.8881 0.3000 0.0044 0.0026

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