GENERAL INFO

Title: 000078664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -769.460747808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5432 1.2588 0.1727 3.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8727 -104.8069 -119.8308 -2.6946 -4.2812 1.6300

JOB |

Energies

Energy Value Units
SCF Done: -769.460752560 Eh
Zero-point correction 0.349460 Eh
Thermal correction to Energy 0.368824 Eh
Thermal correction to Enthalpy 0.369768 Eh
Thermal correction to Gibbs Free Energy 0.299066 Eh
Sum of electronic and zero-point Energies -769.111293 Eh
Sum of electronic and thermal Energies -769.091929 Eh
Sum of electronic and thermal Enthalpies -769.090984 Eh
Sum of electronic and thermal Free Energies -769.161687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5224 1.3216 -0.1173 3.7640

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8460 -104.6917 -119.9464 3.0949 -4.2624 -0.8897

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