GENERAL INFO

Title: 000039504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1150.65430695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 0.1614 0.6925 0.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0407 -159.7995 -143.4077 4.6609 11.3019 7.1157

JOB |

Energies

Energy Value Units
SCF Done: -1150.65418257 Eh
Zero-point correction 0.452917 Eh
Thermal correction to Energy 0.478371 Eh
Thermal correction to Enthalpy 0.479315 Eh
Thermal correction to Gibbs Free Energy 0.393826 Eh
Sum of electronic and zero-point Energies -1150.201265 Eh
Sum of electronic and thermal Energies -1150.175812 Eh
Sum of electronic and thermal Enthalpies -1150.174867 Eh
Sum of electronic and thermal Free Energies -1150.260357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6159 0.1981 0.7339 0.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8507 -161.8688 -143.5352 -1.8062 -14.5820 3.4535

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