GENERAL INFO

Title: 000154490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2
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: -802.756740927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4984 0.0000 1.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3624 -99.1191 -120.4681 -0.0002 -2.9735 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -802.756740246 Eh
Zero-point correction 0.267983 Eh
Thermal correction to Energy 0.283163 Eh
Thermal correction to Enthalpy 0.284107 Eh
Thermal correction to Gibbs Free Energy 0.226378 Eh
Sum of electronic and zero-point Energies -802.488757 Eh
Sum of electronic and thermal Energies -802.473578 Eh
Sum of electronic and thermal Enthalpies -802.472633 Eh
Sum of electronic and thermal Free Energies -802.530362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.4984 0.0000 1.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3241 -98.9175 -120.5065 -0.0002 -2.9204 0.0000

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