GENERAL INFO

Title: 000055225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34317
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: -1036.29858739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3361 0.3031 0.6592 0.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8625 -119.7126 -143.2470 -1.3641 7.5419 -8.8624

JOB |

Energies

Energy Value Units
SCF Done: -1036.29853851 Eh
Zero-point correction 0.416178 Eh
Thermal correction to Energy 0.441353 Eh
Thermal correction to Enthalpy 0.442297 Eh
Thermal correction to Gibbs Free Energy 0.359129 Eh
Sum of electronic and zero-point Energies -1035.882361 Eh
Sum of electronic and thermal Energies -1035.857185 Eh
Sum of electronic and thermal Enthalpies -1035.856241 Eh
Sum of electronic and thermal Free Energies -1035.939410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3231 0.1454 -0.7167 0.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4869 -116.9467 -145.5898 2.1494 7.1634 3.6965

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