GENERAL INFO

Title: 000058930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 N 3
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: -823.519301435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5754 -6.6283 0.4929 6.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0313 -121.6169 -122.3099 -30.0871 2.1205 2.8139

JOB |

Energies

Energy Value Units
SCF Done: -823.519237945 Eh
Zero-point correction 0.346146 Eh
Thermal correction to Energy 0.363492 Eh
Thermal correction to Enthalpy 0.364436 Eh
Thermal correction to Gibbs Free Energy 0.300246 Eh
Sum of electronic and zero-point Energies -823.173092 Eh
Sum of electronic and thermal Energies -823.155746 Eh
Sum of electronic and thermal Enthalpies -823.154802 Eh
Sum of electronic and thermal Free Energies -823.218992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2959 -6.7064 0.0659 6.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1796 -125.0133 -121.8733 31.7473 -0.3880 -2.0456

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