GENERAL INFO

Title: 000251562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O3
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: -1149.52637594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4574 1.1452 -0.9396 3.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6702 -141.8255 -156.2616 7.3682 7.6635 8.3068

JOB |

Energies

Energy Value Units
SCF Done: -1149.52672839 Eh
Zero-point correction 0.436034 Eh
Thermal correction to Energy 0.458624 Eh
Thermal correction to Enthalpy 0.459568 Eh
Thermal correction to Gibbs Free Energy 0.385146 Eh
Sum of electronic and zero-point Energies -1149.090694 Eh
Sum of electronic and thermal Energies -1149.068105 Eh
Sum of electronic and thermal Enthalpies -1149.067160 Eh
Sum of electronic and thermal Free Energies -1149.141582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3337 -1.5146 -0.8595 3.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1804 -144.1019 -155.5836 8.0237 -8.6597 -8.0731

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