GENERAL INFO

Title: 000227774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17N
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: -787.927404887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2630 -2.3284 -0.2934 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3108 -106.5063 -123.0675 -0.5377 0.0950 1.3226

JOB |

Energies

Energy Value Units
SCF Done: -787.927431623 Eh
Zero-point correction 0.302267 Eh
Thermal correction to Energy 0.317996 Eh
Thermal correction to Enthalpy 0.318940 Eh
Thermal correction to Gibbs Free Energy 0.260236 Eh
Sum of electronic and zero-point Energies -787.625165 Eh
Sum of electronic and thermal Energies -787.609436 Eh
Sum of electronic and thermal Enthalpies -787.608492 Eh
Sum of electronic and thermal Free Energies -787.667195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3280 -2.3204 -0.2909 2.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3973 -106.8042 -123.0612 -0.9138 -0.0024 1.3284

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