GENERAL INFO

Title: 000059315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1170.52993685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7297 0.5836 0.9637 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4928 -152.6350 -134.9432 -1.3675 7.5068 -2.6441

JOB |

Energies

Energy Value Units
SCF Done: -1170.52987858 Eh
Zero-point correction 0.437113 Eh
Thermal correction to Energy 0.463456 Eh
Thermal correction to Enthalpy 0.464400 Eh
Thermal correction to Gibbs Free Energy 0.377780 Eh
Sum of electronic and zero-point Energies -1170.092766 Eh
Sum of electronic and thermal Energies -1170.066423 Eh
Sum of electronic and thermal Enthalpies -1170.065479 Eh
Sum of electronic and thermal Free Energies -1170.152098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5870 0.4418 1.3536 2.9530

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7945 -144.4663 -147.8942 -9.8396 4.8039 -7.7045

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