GENERAL INFO

Title: 000216587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O3
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: -1070.98088853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3745 -5.1191 0.6603 5.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4793 -138.8103 -146.6206 -3.3638 -6.1894 -3.9879

JOB |

Energies

Energy Value Units
SCF Done: -1070.98086428 Eh
Zero-point correction 0.373613 Eh
Thermal correction to Energy 0.396601 Eh
Thermal correction to Enthalpy 0.397546 Eh
Thermal correction to Gibbs Free Energy 0.319983 Eh
Sum of electronic and zero-point Energies -1070.607252 Eh
Sum of electronic and thermal Energies -1070.584263 Eh
Sum of electronic and thermal Enthalpies -1070.583319 Eh
Sum of electronic and thermal Free Energies -1070.660881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4953 5.0883 -0.8031 5.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3972 -140.0502 -146.3892 2.8849 6.1750 -4.0735

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