GENERAL INFO

Title: 000065941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 31 N 1 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: -1211.91994567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4985 -1.6610 1.0935 2.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4705 -151.6652 -170.0480 -7.2153 9.9565 -0.9887

JOB |

Energies

Energy Value Units
SCF Done: -1211.91984729 Eh
Zero-point correction 0.499394 Eh
Thermal correction to Energy 0.526441 Eh
Thermal correction to Enthalpy 0.527386 Eh
Thermal correction to Gibbs Free Energy 0.437263 Eh
Sum of electronic and zero-point Energies -1211.420453 Eh
Sum of electronic and thermal Energies -1211.393406 Eh
Sum of electronic and thermal Enthalpies -1211.392462 Eh
Sum of electronic and thermal Free Energies -1211.482584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4646 -1.8046 0.8931 2.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4444 -152.1518 -169.8884 -9.0186 9.0589 1.1855

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