GENERAL INFO

Title: 000200790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -1111.39054148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6510 0.0146 1.9918 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0157 -156.5043 -140.9739 -14.7844 11.9362 -2.5283

JOB |

Energies

Energy Value Units
SCF Done: -1111.39076314 Eh
Zero-point correction 0.425376 Eh
Thermal correction to Energy 0.449327 Eh
Thermal correction to Enthalpy 0.450271 Eh
Thermal correction to Gibbs Free Energy 0.368444 Eh
Sum of electronic and zero-point Energies -1110.965387 Eh
Sum of electronic and thermal Energies -1110.941436 Eh
Sum of electronic and thermal Enthalpies -1110.940492 Eh
Sum of electronic and thermal Free Energies -1111.022319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6197 -0.5179 1.9336 2.0955

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6293 -157.3495 -140.4333 -10.9659 -15.0306 -1.9792

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