GENERAL INFO

Title: 000056884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1189.88388078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6202 -1.2123 -4.0216 4.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.7273 -145.8504 -158.0985 -0.0334 13.7952 -1.4472

JOB |

Energies

Energy Value Units
SCF Done: -1189.88381981 Eh
Zero-point correction 0.480490 Eh
Thermal correction to Energy 0.507320 Eh
Thermal correction to Enthalpy 0.508264 Eh
Thermal correction to Gibbs Free Energy 0.420635 Eh
Sum of electronic and zero-point Energies -1189.403329 Eh
Sum of electronic and thermal Energies -1189.376500 Eh
Sum of electronic and thermal Enthalpies -1189.375556 Eh
Sum of electronic and thermal Free Energies -1189.463185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5131 -1.3404 -4.0222 4.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5505 -146.0915 -157.5697 0.1343 13.2326 -1.9852

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