GENERAL INFO

Title: 000003710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1261.56124647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0048 -0.9364 -1.7034 4.4516

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2090 -191.0199 -160.8003 4.7024 9.6463 -20.4127

JOB |

Energies

Energy Value Units
SCF Done: -1261.56125406 Eh
Zero-point correction 0.417007 Eh
Thermal correction to Energy 0.444493 Eh
Thermal correction to Enthalpy 0.445438 Eh
Thermal correction to Gibbs Free Energy 0.351437 Eh
Sum of electronic and zero-point Energies -1261.144247 Eh
Sum of electronic and thermal Energies -1261.116761 Eh
Sum of electronic and thermal Enthalpies -1261.115816 Eh
Sum of electronic and thermal Free Energies -1261.209817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0133 -1.1825 -1.5203 4.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5033 -194.1207 -157.3505 7.2940 9.5383 -16.7600

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