GENERAL INFO

Title: 000025183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -803.892127951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3410 -0.0915 -0.2751 8.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2739 -103.1789 -120.4473 -0.1554 0.2286 2.5773

JOB |

Energies

Energy Value Units
SCF Done: -803.892144334 Eh
Zero-point correction 0.289762 Eh
Thermal correction to Energy 0.306537 Eh
Thermal correction to Enthalpy 0.307481 Eh
Thermal correction to Gibbs Free Energy 0.243668 Eh
Sum of electronic and zero-point Energies -803.602382 Eh
Sum of electronic and thermal Energies -803.585607 Eh
Sum of electronic and thermal Enthalpies -803.584663 Eh
Sum of electronic and thermal Free Energies -803.648476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3370 -0.0650 0.3932 8.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2739 -102.8033 -120.8810 -0.6439 -1.2050 0.1397

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