GENERAL INFO

Title: 000017393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -768.227453716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0452 4.4535 -2.6113 5.1628

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0197 -124.5013 -114.4655 7.0451 -1.0015 14.9987

JOB |

Energies

Energy Value Units
SCF Done: -768.227522616 Eh
Zero-point correction 0.326838 Eh
Thermal correction to Energy 0.345073 Eh
Thermal correction to Enthalpy 0.346017 Eh
Thermal correction to Gibbs Free Energy 0.279242 Eh
Sum of electronic and zero-point Energies -767.900685 Eh
Sum of electronic and thermal Energies -767.882450 Eh
Sum of electronic and thermal Enthalpies -767.881505 Eh
Sum of electronic and thermal Free Energies -767.948281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9445 -4.2003 -2.8489 5.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0854 -125.7077 -116.3687 0.8745 -2.5043 -15.6579

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