GENERAL INFO

Title: 000199343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118872
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: -790.277141679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1985 -0.7815 1.0506 1.7751

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3963 -114.0443 -114.8866 -0.7800 -3.8847 3.8237

JOB |

Energies

Energy Value Units
SCF Done: -790.277040095 Eh
Zero-point correction 0.347884 Eh
Thermal correction to Energy 0.364696 Eh
Thermal correction to Enthalpy 0.365640 Eh
Thermal correction to Gibbs Free Energy 0.303322 Eh
Sum of electronic and zero-point Energies -789.929157 Eh
Sum of electronic and thermal Energies -789.912344 Eh
Sum of electronic and thermal Enthalpies -789.911400 Eh
Sum of electronic and thermal Free Energies -789.973718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2577 -0.6520 1.0698 1.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5603 -114.1623 -115.1108 -0.5203 -4.3599 3.5424

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