GENERAL INFO

Title: 000052772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 O 1
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: -998.001314782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8965 -4.4903 2.3822 5.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1575 -149.2641 -141.0425 -8.0846 5.2282 -4.5586

JOB |

Energies

Energy Value Units
SCF Done: -998.001367097 Eh
Zero-point correction 0.398836 Eh
Thermal correction to Energy 0.421054 Eh
Thermal correction to Enthalpy 0.421998 Eh
Thermal correction to Gibbs Free Energy 0.345714 Eh
Sum of electronic and zero-point Energies -997.602531 Eh
Sum of electronic and thermal Energies -997.580313 Eh
Sum of electronic and thermal Enthalpies -997.579369 Eh
Sum of electronic and thermal Free Energies -997.655654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6320 -4.0560 -2.1417 5.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3902 -151.0447 -141.8771 3.2428 3.4143 3.2922

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