GENERAL INFO

Title: 000078895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 1
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: -711.774587837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4002 -0.0508 0.0644 0.4086

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4105 -103.6106 -107.9355 -3.7573 0.7051 4.4359

JOB |

Energies

Energy Value Units
SCF Done: -711.774570771 Eh
Zero-point correction 0.288109 Eh
Thermal correction to Energy 0.303739 Eh
Thermal correction to Enthalpy 0.304683 Eh
Thermal correction to Gibbs Free Energy 0.245554 Eh
Sum of electronic and zero-point Energies -711.486462 Eh
Sum of electronic and thermal Energies -711.470832 Eh
Sum of electronic and thermal Enthalpies -711.469888 Eh
Sum of electronic and thermal Free Energies -711.529017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4029 0.0229 -0.0604 0.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0388 -102.4906 -109.3753 3.1400 -0.7596 3.5648

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