GENERAL INFO

Title: 000146183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 19 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: -936.475454690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4131 0.0375 -0.0955 5.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3413 -140.0702 -123.1890 -0.4509 -1.2134 -7.2367

JOB |

Energies

Energy Value Units
SCF Done: -936.475461428 Eh
Zero-point correction 0.337973 Eh
Thermal correction to Energy 0.358275 Eh
Thermal correction to Enthalpy 0.359219 Eh
Thermal correction to Gibbs Free Energy 0.286848 Eh
Sum of electronic and zero-point Energies -936.137489 Eh
Sum of electronic and thermal Energies -936.117186 Eh
Sum of electronic and thermal Enthalpies -936.116242 Eh
Sum of electronic and thermal Free Energies -936.188614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4129 0.0970 0.0453 5.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3445 -120.5611 -142.7076 0.9185 -0.2104 1.0276

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