GENERAL INFO

Title: 000057622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1207.39085014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9727 4.8362 0.5119 5.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1503 -161.6369 -158.0693 -16.0691 4.5293 -7.1392

JOB |

Energies

Energy Value Units
SCF Done: -1207.39084670 Eh
Zero-point correction 0.426190 Eh
Thermal correction to Energy 0.450443 Eh
Thermal correction to Enthalpy 0.451387 Eh
Thermal correction to Gibbs Free Energy 0.370417 Eh
Sum of electronic and zero-point Energies -1206.964657 Eh
Sum of electronic and thermal Energies -1206.940404 Eh
Sum of electronic and thermal Enthalpies -1206.939460 Eh
Sum of electronic and thermal Free Energies -1207.020430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8316 -4.9465 -0.0736 5.7001

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8346 -164.8752 -157.4878 15.9496 -4.6760 -5.6154

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