GENERAL INFO

Title: 000146868
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 29 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: -1320.14886205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2056 -2.0293 0.3405 5.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5784 -180.3309 -175.3428 0.3173 -3.7893 0.8435

JOB |

Energies

Energy Value Units
SCF Done: -1320.14891056 Eh
Zero-point correction 0.480435 Eh
Thermal correction to Energy 0.511321 Eh
Thermal correction to Enthalpy 0.512265 Eh
Thermal correction to Gibbs Free Energy 0.416694 Eh
Sum of electronic and zero-point Energies -1319.668476 Eh
Sum of electronic and thermal Energies -1319.637589 Eh
Sum of electronic and thermal Enthalpies -1319.636645 Eh
Sum of electronic and thermal Free Energies -1319.732216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8482 -2.7936 -0.1368 5.5971

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6752 -180.4688 -175.2068 1.2319 -3.4659 -0.7784

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