GENERAL INFO

Title: 000026383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 4
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: -1206.24974227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2355 4.3034 1.9412 7.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1762 -153.3641 -153.9366 -1.1223 0.7812 1.5534

JOB |

Energies

Energy Value Units
SCF Done: -1206.24976393 Eh
Zero-point correction 0.400684 Eh
Thermal correction to Energy 0.425865 Eh
Thermal correction to Enthalpy 0.426809 Eh
Thermal correction to Gibbs Free Energy 0.342226 Eh
Sum of electronic and zero-point Energies -1205.849080 Eh
Sum of electronic and thermal Energies -1205.823899 Eh
Sum of electronic and thermal Enthalpies -1205.822955 Eh
Sum of electronic and thermal Free Energies -1205.907538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1739 -4.6493 1.1974 7.8210

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6850 -151.9560 -154.4424 -1.8025 -1.1813 -1.2430

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