GENERAL INFO

Title: 000115194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89999
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: -767.051778008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1372 -0.5869 -1.1434 1.2925

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1847 -108.3971 -110.5813 -5.6272 0.2742 10.6567

JOB |

Energies

Energy Value Units
SCF Done: -767.051705274 Eh
Zero-point correction 0.310022 Eh
Thermal correction to Energy 0.324689 Eh
Thermal correction to Enthalpy 0.325633 Eh
Thermal correction to Gibbs Free Energy 0.268957 Eh
Sum of electronic and zero-point Energies -766.741684 Eh
Sum of electronic and thermal Energies -766.727016 Eh
Sum of electronic and thermal Enthalpies -766.726072 Eh
Sum of electronic and thermal Free Energies -766.782749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1718 0.5907 -1.1366 1.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5845 -108.8754 -110.7838 -5.5259 0.2167 -10.5357

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