GENERAL INFO

Title: 000046164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1188.72280613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1193 -1.7672 -0.5438 2.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.7596 -182.8446 -151.1277 16.5084 13.7477 -5.8062

JOB |

Energies

Energy Value Units
SCF Done: -1188.72271660 Eh
Zero-point correction 0.457034 Eh
Thermal correction to Energy 0.483032 Eh
Thermal correction to Enthalpy 0.483976 Eh
Thermal correction to Gibbs Free Energy 0.396859 Eh
Sum of electronic and zero-point Energies -1188.265683 Eh
Sum of electronic and thermal Energies -1188.239685 Eh
Sum of electronic and thermal Enthalpies -1188.238741 Eh
Sum of electronic and thermal Free Energies -1188.325858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1568 -1.8048 -0.0691 2.8132

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.6904 -183.2069 -149.8871 19.3903 8.7104 2.7971

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