GENERAL INFO

Title: 000003972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 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: -1229.21658299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1154 -1.0287 0.9655 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9155 -167.1478 -167.4206 10.9507 9.9861 -3.2308

JOB |

Energies

Energy Value Units
SCF Done: -1229.21646725 Eh
Zero-point correction 0.509001 Eh
Thermal correction to Energy 0.536361 Eh
Thermal correction to Enthalpy 0.537305 Eh
Thermal correction to Gibbs Free Energy 0.450839 Eh
Sum of electronic and zero-point Energies -1228.707466 Eh
Sum of electronic and thermal Energies -1228.680106 Eh
Sum of electronic and thermal Enthalpies -1228.679162 Eh
Sum of electronic and thermal Free Energies -1228.765629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2165 0.8619 -0.7786 3.4198

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1046 -165.2525 -168.8042 -11.1638 -9.4984 -2.9584

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