GENERAL INFO

Title: 000097598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -632.106987290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6889 -1.0894 0.0000 1.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1694 -75.0811 -100.0431 -2.0901 -0.0006 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -632.106988384 Eh
Zero-point correction 0.213755 Eh
Thermal correction to Energy 0.224929 Eh
Thermal correction to Enthalpy 0.225873 Eh
Thermal correction to Gibbs Free Energy 0.176884 Eh
Sum of electronic and zero-point Energies -631.893233 Eh
Sum of electronic and thermal Energies -631.882059 Eh
Sum of electronic and thermal Enthalpies -631.881115 Eh
Sum of electronic and thermal Free Energies -631.930104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6847 -1.0920 0.0000 1.2890

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1480 -75.0924 -100.0432 2.1269 -0.0006 0.0003

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