GENERAL INFO

Title: 000005537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1318.97150272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2333 2.4197 -0.2460 5.7709

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4484 -177.3757 -172.9376 0.3920 3.6066 -0.3342

JOB |

Energies

Energy Value Units
SCF Done: -1318.97147275 Eh
Zero-point correction 0.460203 Eh
Thermal correction to Energy 0.488653 Eh
Thermal correction to Enthalpy 0.489597 Eh
Thermal correction to Gibbs Free Energy 0.400813 Eh
Sum of electronic and zero-point Energies -1318.511270 Eh
Sum of electronic and thermal Energies -1318.482820 Eh
Sum of electronic and thermal Enthalpies -1318.481876 Eh
Sum of electronic and thermal Free Energies -1318.570659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0396 -2.8008 -0.2665 5.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2299 -177.3940 -172.9158 0.8757 -3.6517 -0.0049

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