GENERAL INFO

Title: 000287718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N
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: -671.355785031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2459 1.8031 -0.6955 2.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8197 -90.4075 -102.3824 0.8730 0.6260 -7.7776

JOB |

Energies

Energy Value Units
SCF Done: -671.355762497 Eh
Zero-point correction 0.239738 Eh
Thermal correction to Energy 0.253070 Eh
Thermal correction to Enthalpy 0.254014 Eh
Thermal correction to Gibbs Free Energy 0.198719 Eh
Sum of electronic and zero-point Energies -671.116024 Eh
Sum of electronic and thermal Energies -671.102693 Eh
Sum of electronic and thermal Enthalpies -671.101749 Eh
Sum of electronic and thermal Free Energies -671.157043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2642 -1.9180 0.0939 2.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8870 -86.6696 -106.2426 0.3563 -0.1289 0.5735

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