GENERAL INFO

Title: 000038472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24857
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: -767.068558240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9410 -1.2326 -0.7607 2.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8498 -95.9518 -120.2029 -0.8483 -3.4337 -0.2771

JOB |

Energies

Energy Value Units
SCF Done: -767.068540823 Eh
Zero-point correction 0.308196 Eh
Thermal correction to Energy 0.323757 Eh
Thermal correction to Enthalpy 0.324701 Eh
Thermal correction to Gibbs Free Energy 0.266013 Eh
Sum of electronic and zero-point Energies -766.760344 Eh
Sum of electronic and thermal Energies -766.744784 Eh
Sum of electronic and thermal Enthalpies -766.743839 Eh
Sum of electronic and thermal Free Energies -766.802527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9252 1.2602 0.7556 2.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5724 -95.8612 -120.2533 0.5743 3.1868 -0.1599

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