GENERAL INFO

Title: 000299636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2
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: -768.278686863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8800 -3.7148 -0.3266 4.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5873 -100.9260 -116.2290 -6.6901 0.4564 2.3547

JOB |

Energies

Energy Value Units
SCF Done: -768.278696951 Eh
Zero-point correction 0.331709 Eh
Thermal correction to Energy 0.347594 Eh
Thermal correction to Enthalpy 0.348538 Eh
Thermal correction to Gibbs Free Energy 0.289480 Eh
Sum of electronic and zero-point Energies -767.946988 Eh
Sum of electronic and thermal Energies -767.931103 Eh
Sum of electronic and thermal Enthalpies -767.930159 Eh
Sum of electronic and thermal Free Energies -767.989217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8567 -3.7200 -0.3927 4.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1219 -101.2534 -116.1463 -7.3838 0.3982 2.5434

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