GENERAL INFO

Title: 000074070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42759
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: -803.855550335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 0.0052 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2859 -102.1996 -127.5259 -2.5661 -0.0124 -0.1589

JOB |

Energies

Energy Value Units
SCF Done: -803.855550696 Eh
Zero-point correction 0.285750 Eh
Thermal correction to Energy 0.303496 Eh
Thermal correction to Enthalpy 0.304440 Eh
Thermal correction to Gibbs Free Energy 0.237141 Eh
Sum of electronic and zero-point Energies -803.569800 Eh
Sum of electronic and thermal Energies -803.552054 Eh
Sum of electronic and thermal Enthalpies -803.551110 Eh
Sum of electronic and thermal Free Energies -803.618410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 0.0052 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2812 -102.2033 -127.5269 -2.5385 -0.0041 0.0006

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