GENERAL INFO

Title: 000072026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46091
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: -1036.34395117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8840 -0.3308 -0.1850 1.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6646 -151.7164 -150.1299 -1.7615 -7.2748 -15.1066

JOB |

Energies

Energy Value Units
SCF Done: -1036.34394373 Eh
Zero-point correction 0.426509 Eh
Thermal correction to Energy 0.447562 Eh
Thermal correction to Enthalpy 0.448507 Eh
Thermal correction to Gibbs Free Energy 0.375494 Eh
Sum of electronic and zero-point Energies -1035.917435 Eh
Sum of electronic and thermal Energies -1035.896381 Eh
Sum of electronic and thermal Enthalpies -1035.895437 Eh
Sum of electronic and thermal Free Energies -1035.968450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8713 0.4182 0.1396 1.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2023 -151.7223 -150.1944 2.9142 7.3728 -14.7991

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