GENERAL INFO

Title: 000210068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.573538073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1634 -0.1448 -0.1979 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7577 -124.7966 -133.1060 -1.7315 -3.5042 -0.4330

JOB |

Energies

Energy Value Units
SCF Done: -867.573499912 Eh
Zero-point correction 0.380917 Eh
Thermal correction to Energy 0.399692 Eh
Thermal correction to Enthalpy 0.400637 Eh
Thermal correction to Gibbs Free Energy 0.333246 Eh
Sum of electronic and zero-point Energies -867.192583 Eh
Sum of electronic and thermal Energies -867.173808 Eh
Sum of electronic and thermal Enthalpies -867.172863 Eh
Sum of electronic and thermal Free Energies -867.240254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1487 0.2204 0.2159 1.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5239 -124.5577 -132.9205 2.4200 3.7818 -0.4531

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