GENERAL INFO

Title: 000071545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46327
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: -632.090684300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9580 1.8736 0.0002 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1032 -88.7905 -90.9585 0.8703 0.0004 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -632.090684951 Eh
Zero-point correction 0.211841 Eh
Thermal correction to Energy 0.222756 Eh
Thermal correction to Enthalpy 0.223700 Eh
Thermal correction to Gibbs Free Energy 0.174482 Eh
Sum of electronic and zero-point Energies -631.878844 Eh
Sum of electronic and thermal Energies -631.867929 Eh
Sum of electronic and thermal Enthalpies -631.866985 Eh
Sum of electronic and thermal Free Energies -631.916203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9618 1.8717 -0.0010 2.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0895 -88.7854 -90.9585 -0.8523 0.0009 0.0042

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