GENERAL INFO

Title: 000127637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1263.81421994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8469 0.5926 -1.0450 1.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.5701 -160.7963 -149.0216 -7.2485 1.5053 -0.0386

JOB |

Energies

Energy Value Units
SCF Done: -1263.81414622 Eh
Zero-point correction 0.463762 Eh
Thermal correction to Energy 0.489744 Eh
Thermal correction to Enthalpy 0.490688 Eh
Thermal correction to Gibbs Free Energy 0.403353 Eh
Sum of electronic and zero-point Energies -1263.350384 Eh
Sum of electronic and thermal Energies -1263.324402 Eh
Sum of electronic and thermal Enthalpies -1263.323458 Eh
Sum of electronic and thermal Free Energies -1263.410793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9179 -0.1545 1.1384 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3194 -158.5138 -151.7589 4.3980 -6.9443 4.5576

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