GENERAL INFO

Title: 000040988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 N 3 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: -1280.91579366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3268 -0.1688 6.7300 6.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7238 -169.4377 -174.1607 -29.8845 1.8637 -11.9809

JOB |

Energies

Energy Value Units
SCF Done: -1280.91568790 Eh
Zero-point correction 0.460065 Eh
Thermal correction to Energy 0.486673 Eh
Thermal correction to Enthalpy 0.487617 Eh
Thermal correction to Gibbs Free Energy 0.400599 Eh
Sum of electronic and zero-point Energies -1280.455623 Eh
Sum of electronic and thermal Energies -1280.429015 Eh
Sum of electronic and thermal Enthalpies -1280.428071 Eh
Sum of electronic and thermal Free Energies -1280.515088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3027 0.3654 6.7268 6.8615

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.4392 -171.0582 -171.9556 -29.5801 3.2822 -12.4423

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