GENERAL INFO

Title: 000280435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O2
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: -1036.25809593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 -1.0996 -0.8162 2.5262

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0347 -133.2281 -141.6863 -5.6804 -9.0317 -0.4108

JOB |

Energies

Energy Value Units
SCF Done: -1036.25808382 Eh
Zero-point correction 0.421158 Eh
Thermal correction to Energy 0.444172 Eh
Thermal correction to Enthalpy 0.445117 Eh
Thermal correction to Gibbs Free Energy 0.365445 Eh
Sum of electronic and zero-point Energies -1035.836926 Eh
Sum of electronic and thermal Energies -1035.813911 Eh
Sum of electronic and thermal Enthalpies -1035.812967 Eh
Sum of electronic and thermal Free Energies -1035.892639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0982 -1.0746 0.9079 2.5261

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8134 -133.4166 -142.0035 5.3112 -9.4443 0.1458

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