GENERAL INFO

Title: 000048845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1149.49183083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8299 -3.1289 -2.3583 4.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6875 -158.2255 -148.3411 9.7445 0.7278 -5.5527

JOB |

Energies

Energy Value Units
SCF Done: -1149.49172817 Eh
Zero-point correction 0.428967 Eh
Thermal correction to Energy 0.453683 Eh
Thermal correction to Enthalpy 0.454627 Eh
Thermal correction to Gibbs Free Energy 0.370506 Eh
Sum of electronic and zero-point Energies -1149.062761 Eh
Sum of electronic and thermal Energies -1149.038045 Eh
Sum of electronic and thermal Enthalpies -1149.037101 Eh
Sum of electronic and thermal Free Energies -1149.121222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0703 3.5178 -1.4277 4.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8543 -159.0588 -146.7412 9.9937 1.4745 2.6499

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