GENERAL INFO

Title: 000179013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104214
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: -823.482853129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0207 4.5275 4.9086 6.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3724 -131.8018 -121.1251 -6.3783 -9.2899 -9.2733

JOB |

Energies

Energy Value Units
SCF Done: -823.482904535 Eh
Zero-point correction 0.342234 Eh
Thermal correction to Energy 0.361998 Eh
Thermal correction to Enthalpy 0.362942 Eh
Thermal correction to Gibbs Free Energy 0.292836 Eh
Sum of electronic and zero-point Energies -823.140671 Eh
Sum of electronic and thermal Energies -823.120906 Eh
Sum of electronic and thermal Enthalpies -823.119962 Eh
Sum of electronic and thermal Free Energies -823.190069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6133 -3.9992 5.4092 6.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0969 -130.4427 -124.6780 -3.4268 8.3621 11.4256

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