GENERAL INFO

Title: 000209765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 N 2 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: -1225.83097632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0597 -3.8563 -1.0026 3.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7589 -150.0051 -161.9220 -5.0408 -4.8992 -3.7650

JOB |

Energies

Energy Value Units
SCF Done: -1225.83095480 Eh
Zero-point correction 0.454124 Eh
Thermal correction to Energy 0.482654 Eh
Thermal correction to Enthalpy 0.483598 Eh
Thermal correction to Gibbs Free Energy 0.394539 Eh
Sum of electronic and zero-point Energies -1225.376831 Eh
Sum of electronic and thermal Energies -1225.348301 Eh
Sum of electronic and thermal Enthalpies -1225.347357 Eh
Sum of electronic and thermal Free Energies -1225.436416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1982 3.8558 -0.9857 3.9847

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8058 -150.6908 -161.2283 -5.3306 5.6353 3.7131

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