GENERAL INFO

Title: 000062808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -975.768183251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7924 9.2576 -0.4056 9.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5633 -148.5373 -140.4124 12.1765 10.5149 0.0888

JOB |

Energies

Energy Value Units
SCF Done: -975.768158381 Eh
Zero-point correction 0.365822 Eh
Thermal correction to Energy 0.388107 Eh
Thermal correction to Enthalpy 0.389051 Eh
Thermal correction to Gibbs Free Energy 0.315012 Eh
Sum of electronic and zero-point Energies -975.402336 Eh
Sum of electronic and thermal Energies -975.380051 Eh
Sum of electronic and thermal Enthalpies -975.379107 Eh
Sum of electronic and thermal Free Energies -975.453146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3762 1.0275 -0.3293 9.4381

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4863 -89.8451 -142.5370 6.1551 -1.9159 4.2125

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