GENERAL INFO

Title: 000207092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 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: -866.618934780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8307 -0.3799 -1.7489 1.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1930 -125.9350 -118.0983 -3.7627 -7.6885 -2.9583

JOB |

Energies

Energy Value Units
SCF Done: -866.618863014 Eh
Zero-point correction 0.370470 Eh
Thermal correction to Energy 0.390981 Eh
Thermal correction to Enthalpy 0.391926 Eh
Thermal correction to Gibbs Free Energy 0.320826 Eh
Sum of electronic and zero-point Energies -866.248393 Eh
Sum of electronic and thermal Energies -866.227882 Eh
Sum of electronic and thermal Enthalpies -866.226938 Eh
Sum of electronic and thermal Free Energies -866.298037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7842 0.3024 -1.7852 1.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2322 -125.0314 -118.6873 -4.8207 7.5150 2.1887

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