GENERAL INFO

Title: 000182585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1265.10752517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5273 -1.2057 -1.0101 5.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7063 -178.7191 -168.1544 3.7006 -6.0338 6.1372

JOB |

Energies

Energy Value Units
SCF Done: -1265.10750541 Eh
Zero-point correction 0.488225 Eh
Thermal correction to Energy 0.515092 Eh
Thermal correction to Enthalpy 0.516036 Eh
Thermal correction to Gibbs Free Energy 0.426595 Eh
Sum of electronic and zero-point Energies -1264.619281 Eh
Sum of electronic and thermal Energies -1264.592414 Eh
Sum of electronic and thermal Enthalpies -1264.591470 Eh
Sum of electronic and thermal Free Energies -1264.680910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5279 -1.1690 1.0499 5.7469

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3721 -179.0959 -167.7500 -4.0926 -5.8142 -5.7909

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