GENERAL INFO

Title: 000026797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18999
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: -1070.96480962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7930 1.0733 -0.7467 3.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2007 -120.1343 -139.9598 4.7365 -2.0655 -6.6012

JOB |

Energies

Energy Value Units
SCF Done: -1070.96473827 Eh
Zero-point correction 0.374683 Eh
Thermal correction to Energy 0.395852 Eh
Thermal correction to Enthalpy 0.396797 Eh
Thermal correction to Gibbs Free Energy 0.321875 Eh
Sum of electronic and zero-point Energies -1070.590055 Eh
Sum of electronic and thermal Energies -1070.568886 Eh
Sum of electronic and thermal Enthalpies -1070.567942 Eh
Sum of electronic and thermal Free Energies -1070.642863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1625 -1.9946 -0.9233 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5831 -125.7963 -141.4756 13.9556 3.3536 2.7902

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