GENERAL INFO

Title: 000113728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 O 3
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: -1227.98121661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2136 -0.3030 1.9454 4.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6505 -176.2125 -156.3026 10.3310 -1.6967 2.9682

JOB |

Energies

Energy Value Units
SCF Done: -1227.98129567 Eh
Zero-point correction 0.484657 Eh
Thermal correction to Energy 0.512988 Eh
Thermal correction to Enthalpy 0.513932 Eh
Thermal correction to Gibbs Free Energy 0.421809 Eh
Sum of electronic and zero-point Energies -1227.496639 Eh
Sum of electronic and thermal Energies -1227.468308 Eh
Sum of electronic and thermal Enthalpies -1227.467363 Eh
Sum of electronic and thermal Free Energies -1227.559487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1439 -0.1460 2.1057 4.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7749 -174.0891 -158.3758 9.0484 5.5226 -6.6137

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