GENERAL INFO

Title: 000085665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -791.465365157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3445 -0.1806 -0.5719 0.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4697 -118.6467 -115.4315 -4.2177 -2.5727 -1.3882

JOB |

Energies

Energy Value Units
SCF Done: -791.465306689 Eh
Zero-point correction 0.368800 Eh
Thermal correction to Energy 0.387463 Eh
Thermal correction to Enthalpy 0.388407 Eh
Thermal correction to Gibbs Free Energy 0.320800 Eh
Sum of electronic and zero-point Energies -791.096506 Eh
Sum of electronic and thermal Energies -791.077844 Eh
Sum of electronic and thermal Enthalpies -791.076900 Eh
Sum of electronic and thermal Free Energies -791.144507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3260 0.2031 -0.5745 0.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6375 -117.4357 -115.5720 -4.4706 2.7865 1.1557

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