GENERAL INFO

Title: 000215711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28N2O3
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: -1226.74180089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1535 -2.8917 -0.0628 3.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4874 -175.6355 -160.7539 -0.3629 -13.6105 6.8896

JOB |

Energies

Energy Value Units
SCF Done: -1226.74188179 Eh
Zero-point correction 0.465144 Eh
Thermal correction to Energy 0.491376 Eh
Thermal correction to Enthalpy 0.492320 Eh
Thermal correction to Gibbs Free Energy 0.404323 Eh
Sum of electronic and zero-point Energies -1226.276738 Eh
Sum of electronic and thermal Energies -1226.250505 Eh
Sum of electronic and thermal Enthalpies -1226.249561 Eh
Sum of electronic and thermal Free Energies -1226.337559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1118 2.8609 -0.5247 3.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3385 -176.1031 -168.5743 -3.0703 7.6435 -6.3974

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