GENERAL INFO

Title: 000179461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1148.31287813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0390 1.3538 -0.2360 1.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1348 -137.1971 -152.4188 -7.0924 1.2581 5.5436

JOB |

Energies

Energy Value Units
SCF Done: -1148.31286715 Eh
Zero-point correction 0.412291 Eh
Thermal correction to Energy 0.434796 Eh
Thermal correction to Enthalpy 0.435740 Eh
Thermal correction to Gibbs Free Energy 0.360788 Eh
Sum of electronic and zero-point Energies -1147.900576 Eh
Sum of electronic and thermal Energies -1147.878071 Eh
Sum of electronic and thermal Enthalpies -1147.877127 Eh
Sum of electronic and thermal Free Energies -1147.952079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0748 -1.3288 0.2188 1.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2838 -136.9459 -152.3233 6.0795 -1.1472 5.5491

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