GENERAL INFO

Title: 000048318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 3 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: -1244.19033061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0833 -1.3023 -2.6401 3.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2777 -131.7611 -157.1525 -0.5604 1.4926 -8.4520

JOB |

Energies

Energy Value Units
SCF Done: -1244.19028661 Eh
Zero-point correction 0.472651 Eh
Thermal correction to Energy 0.500394 Eh
Thermal correction to Enthalpy 0.501338 Eh
Thermal correction to Gibbs Free Energy 0.410734 Eh
Sum of electronic and zero-point Energies -1243.717635 Eh
Sum of electronic and thermal Energies -1243.689893 Eh
Sum of electronic and thermal Enthalpies -1243.688949 Eh
Sum of electronic and thermal Free Energies -1243.779552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9109 1.0550 -2.0385 2.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4941 -131.6108 -157.8679 2.2941 1.5127 8.5279

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