GENERAL INFO

Title: 000168892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 31 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: -1210.86342104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8321 1.6892 1.1053 2.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7210 -162.6683 -166.8837 15.2306 20.1646 -2.5966

JOB |

Energies

Energy Value Units
SCF Done: -1210.86345300 Eh
Zero-point correction 0.487062 Eh
Thermal correction to Energy 0.515655 Eh
Thermal correction to Enthalpy 0.516599 Eh
Thermal correction to Gibbs Free Energy 0.425593 Eh
Sum of electronic and zero-point Energies -1210.376391 Eh
Sum of electronic and thermal Energies -1210.347798 Eh
Sum of electronic and thermal Enthalpies -1210.346854 Eh
Sum of electronic and thermal Free Energies -1210.437860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7340 1.7161 -1.2150 2.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2549 -161.1113 -166.7092 -14.2503 21.0310 1.1675

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