GENERAL INFO

Title: 000045479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 3
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: -1070.90675554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3819 1.3119 1.4629 7.6389

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6282 -122.2317 -139.5484 14.3200 -2.9160 -5.0493

JOB |

Energies

Energy Value Units
SCF Done: -1070.90671101 Eh
Zero-point correction 0.373784 Eh
Thermal correction to Energy 0.396008 Eh
Thermal correction to Enthalpy 0.396952 Eh
Thermal correction to Gibbs Free Energy 0.319494 Eh
Sum of electronic and zero-point Energies -1070.532927 Eh
Sum of electronic and thermal Energies -1070.510703 Eh
Sum of electronic and thermal Enthalpies -1070.509759 Eh
Sum of electronic and thermal Free Energies -1070.587217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3427 1.5754 1.3969 7.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.7827 -123.4723 -139.5919 17.1776 -3.4908 -4.9541

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