GENERAL INFO

Title: 000209922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.355962451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7210 2.2129 -0.9394 11.9650

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3070 -111.6659 -115.9046 -4.2397 2.0497 1.6945

JOB |

Energies

Energy Value Units
SCF Done: -870.355984260 Eh
Zero-point correction 0.441076 Eh
Thermal correction to Energy 0.461487 Eh
Thermal correction to Enthalpy 0.462432 Eh
Thermal correction to Gibbs Free Energy 0.390285 Eh
Sum of electronic and zero-point Energies -869.914908 Eh
Sum of electronic and thermal Energies -869.894497 Eh
Sum of electronic and thermal Enthalpies -869.893553 Eh
Sum of electronic and thermal Free Energies -869.965699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5736 -2.7985 -0.8027 10.9671

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5599 -111.7616 -115.3169 -6.3454 -2.1670 -2.0323

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