GENERAL INFO

Title: 000219704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.745825799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4436 -0.5350 -0.5879 0.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5443 -122.6016 -131.0070 -2.0440 -7.1811 -2.7564

JOB |

Energies

Energy Value Units
SCF Done: -941.745775918 Eh
Zero-point correction 0.374253 Eh
Thermal correction to Energy 0.395579 Eh
Thermal correction to Enthalpy 0.396524 Eh
Thermal correction to Gibbs Free Energy 0.323830 Eh
Sum of electronic and zero-point Energies -941.371523 Eh
Sum of electronic and thermal Energies -941.350197 Eh
Sum of electronic and thermal Enthalpies -941.349252 Eh
Sum of electronic and thermal Free Energies -941.421946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3792 -0.5950 -0.5754 0.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4949 -123.4129 -131.4605 -2.4197 -6.3544 -3.8660

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