GENERAL INFO

Title: 000045592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -767.065649275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4232 -1.1527 0.5985 1.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6365 -99.2830 -116.1329 -12.1651 6.5683 -0.5800

JOB |

Energies

Energy Value Units
SCF Done: -767.065654569 Eh
Zero-point correction 0.307508 Eh
Thermal correction to Energy 0.324066 Eh
Thermal correction to Enthalpy 0.325010 Eh
Thermal correction to Gibbs Free Energy 0.260103 Eh
Sum of electronic and zero-point Energies -766.758146 Eh
Sum of electronic and thermal Energies -766.741589 Eh
Sum of electronic and thermal Enthalpies -766.740644 Eh
Sum of electronic and thermal Free Energies -766.805551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4608 -1.0462 0.6963 1.9270

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7379 -100.3063 -115.9767 -11.5230 7.6605 -1.8074

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