GENERAL INFO

Title: 000095748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1036.24359253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0397 -0.0005 0.0397

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1434 -142.0602 -140.0691 0.0087 -4.4336 0.0099

JOB |

Energies

Energy Value Units
SCF Done: -1036.24360862 Eh
Zero-point correction 0.421901 Eh
Thermal correction to Energy 0.444537 Eh
Thermal correction to Enthalpy 0.445481 Eh
Thermal correction to Gibbs Free Energy 0.364997 Eh
Sum of electronic and zero-point Energies -1035.821708 Eh
Sum of electronic and thermal Energies -1035.799071 Eh
Sum of electronic and thermal Enthalpies -1035.798127 Eh
Sum of electronic and thermal Free Energies -1035.878611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0397 -0.0005 0.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0381 -142.0557 -140.1743 0.0065 -4.5850 0.0109

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