GENERAL INFO

Title: 000122256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.97158328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2145 3.0653 0.3941 3.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0028 -124.1827 -175.4520 -2.9650 0.3635 6.6134

JOB |

Energies

Energy Value Units
SCF Done: -1226.97159019 Eh
Zero-point correction 0.460564 Eh
Thermal correction to Energy 0.487967 Eh
Thermal correction to Enthalpy 0.488911 Eh
Thermal correction to Gibbs Free Energy 0.398628 Eh
Sum of electronic and zero-point Energies -1226.511027 Eh
Sum of electronic and thermal Energies -1226.483623 Eh
Sum of electronic and thermal Enthalpies -1226.482679 Eh
Sum of electronic and thermal Free Energies -1226.572962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0041 2.3627 -0.4155 2.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
23.0580 -124.9703 -175.5195 0.0057 -0.0036 -6.2917

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