GENERAL INFO

Title: 000262143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H31NO2
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: -1136.78567318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0801 0.2005 -1.2552 1.2737

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9850 -144.8287 -160.3564 3.3957 3.1838 8.1758

JOB |

Energies

Energy Value Units
SCF Done: -1136.78559198 Eh
Zero-point correction 0.495766 Eh
Thermal correction to Energy 0.521153 Eh
Thermal correction to Enthalpy 0.522097 Eh
Thermal correction to Gibbs Free Energy 0.437640 Eh
Sum of electronic and zero-point Energies -1136.289826 Eh
Sum of electronic and thermal Energies -1136.264439 Eh
Sum of electronic and thermal Enthalpies -1136.263495 Eh
Sum of electronic and thermal Free Energies -1136.347952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 0.1260 -1.2663 1.2741

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4826 -144.3776 -161.3341 4.3630 3.6052 6.8800

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