GENERAL INFO

Title: 000040907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 1 O 4
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: -1286.27515601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.2814 0.5303 3.2695 17.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5827 -142.1457 -145.0403 -10.0118 20.9011 -1.0263

JOB |

Energies

Energy Value Units
SCF Done: -1286.27516140 Eh
Zero-point correction 0.494693 Eh
Thermal correction to Energy 0.521058 Eh
Thermal correction to Enthalpy 0.522002 Eh
Thermal correction to Gibbs Free Energy 0.437932 Eh
Sum of electronic and zero-point Energies -1285.780469 Eh
Sum of electronic and thermal Energies -1285.754103 Eh
Sum of electronic and thermal Enthalpies -1285.753159 Eh
Sum of electronic and thermal Free Energies -1285.837229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.3033 -1.1662 -2.9351 16.6064

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3353 -144.5298 -145.9465 8.7336 -15.3182 1.6011

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