GENERAL INFO

Title: 000290111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H10N2
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: -800.357018043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9684 1.9557 -0.0004 2.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2824 -121.1568 -120.3329 23.5042 -0.0012 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -800.357019457 Eh
Zero-point correction 0.224002 Eh
Thermal correction to Energy 0.238100 Eh
Thermal correction to Enthalpy 0.239044 Eh
Thermal correction to Gibbs Free Energy 0.182891 Eh
Sum of electronic and zero-point Energies -800.133018 Eh
Sum of electronic and thermal Energies -800.118919 Eh
Sum of electronic and thermal Enthalpies -800.117975 Eh
Sum of electronic and thermal Free Energies -800.174128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9457 -1.9667 0.0004 2.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7661 -121.7478 -120.3329 -23.2825 0.0013 0.0020

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