GENERAL INFO

Title: 000210026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -790.261618277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1105 -0.6578 -0.6186 1.4312

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4455 -106.4699 -120.7823 -1.7734 -1.2847 0.0763

JOB |

Energies

Energy Value Units
SCF Done: -790.261629006 Eh
Zero-point correction 0.344578 Eh
Thermal correction to Energy 0.362992 Eh
Thermal correction to Enthalpy 0.363937 Eh
Thermal correction to Gibbs Free Energy 0.296745 Eh
Sum of electronic and zero-point Energies -789.917051 Eh
Sum of electronic and thermal Energies -789.898637 Eh
Sum of electronic and thermal Enthalpies -789.897692 Eh
Sum of electronic and thermal Free Energies -789.964884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2236 -0.2614 -0.6950 1.4313

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7988 -106.3177 -120.9688 1.3536 -0.9325 -0.5976

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