GENERAL INFO

Title: 000118761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90301
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: -1188.79318258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6324 7.8572 -2.6838 8.3270

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4786 -161.3382 -163.7378 -3.5487 4.3775 6.1262

JOB |

Energies

Energy Value Units
SCF Done: -1188.79319559 Eh
Zero-point correction 0.456040 Eh
Thermal correction to Energy 0.484065 Eh
Thermal correction to Enthalpy 0.485009 Eh
Thermal correction to Gibbs Free Energy 0.396002 Eh
Sum of electronic and zero-point Energies -1188.337156 Eh
Sum of electronic and thermal Energies -1188.309131 Eh
Sum of electronic and thermal Enthalpies -1188.308186 Eh
Sum of electronic and thermal Free Energies -1188.397194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4076 7.9308 2.5045 8.3269

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5576 -162.6150 -163.4368 3.5673 4.8759 -6.7557

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