GENERAL INFO

Title: 000034781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1206.58525157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7396 3.9540 1.0531 4.1581

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6094 -119.1237 -155.2389 -2.9815 -11.0615 -1.4701

JOB |

Energies

Energy Value Units
SCF Done: -1206.58523269 Eh
Zero-point correction 0.413432 Eh
Thermal correction to Energy 0.439446 Eh
Thermal correction to Enthalpy 0.440390 Eh
Thermal correction to Gibbs Free Energy 0.357623 Eh
Sum of electronic and zero-point Energies -1206.171801 Eh
Sum of electronic and thermal Energies -1206.145787 Eh
Sum of electronic and thermal Enthalpies -1206.144843 Eh
Sum of electronic and thermal Free Energies -1206.227610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8536 -4.0140 -0.8147 4.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8167 -118.5935 -155.5198 5.6834 10.4955 -0.8751

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