GENERAL INFO

Title: 000268052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164744
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: -1149.51406717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3408 3.9641 1.2554 4.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9589 -152.7357 -156.6401 -4.0943 -7.6451 -5.3170

JOB |

Energies

Energy Value Units
SCF Done: -1149.51401367 Eh
Zero-point correction 0.432460 Eh
Thermal correction to Energy 0.456767 Eh
Thermal correction to Enthalpy 0.457711 Eh
Thermal correction to Gibbs Free Energy 0.378149 Eh
Sum of electronic and zero-point Energies -1149.081553 Eh
Sum of electronic and thermal Energies -1149.057247 Eh
Sum of electronic and thermal Enthalpies -1149.056302 Eh
Sum of electronic and thermal Free Energies -1149.135864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2791 -3.9483 -1.3188 4.1720

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5252 -152.8298 -157.1027 3.1522 7.1738 -5.4869

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