GENERAL INFO

Title: 000122535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -752.188523855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7477 -0.7584 0.1326 1.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7568 -109.6049 -111.6827 -0.4662 -3.8832 2.5470

JOB |

Energies

Energy Value Units
SCF Done: -752.188564657 Eh
Zero-point correction 0.337668 Eh
Thermal correction to Energy 0.355926 Eh
Thermal correction to Enthalpy 0.356870 Eh
Thermal correction to Gibbs Free Energy 0.290680 Eh
Sum of electronic and zero-point Energies -751.850897 Eh
Sum of electronic and thermal Energies -751.832639 Eh
Sum of electronic and thermal Enthalpies -751.831695 Eh
Sum of electronic and thermal Free Energies -751.897884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5402 0.8758 0.3050 1.0733

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0018 -108.1581 -112.9896 -2.0183 2.4823 -2.6744

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