GENERAL INFO

Title: 000065171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -765.105188147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5681 -0.4279 -0.2008 3.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.0329 -76.8812 -114.8931 -2.3870 1.5788 -1.4636

JOB |

Energies

Energy Value Units
SCF Done: -765.105183789 Eh
Zero-point correction 0.276949 Eh
Thermal correction to Energy 0.291731 Eh
Thermal correction to Enthalpy 0.292675 Eh
Thermal correction to Gibbs Free Energy 0.234965 Eh
Sum of electronic and zero-point Energies -764.828235 Eh
Sum of electronic and thermal Energies -764.813453 Eh
Sum of electronic and thermal Enthalpies -764.812509 Eh
Sum of electronic and thermal Free Energies -764.870219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9611 -0.4103 -0.3305 3.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8945 -76.8415 -114.8847 -2.6246 2.0327 1.0240

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