GENERAL INFO

Title: 000211334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H31NO2
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: -1098.74006102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8479 -0.7629 2.7668 2.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2866 -149.5791 -159.7207 -6.4232 2.1012 -3.2475

JOB |

Energies

Energy Value Units
SCF Done: -1098.74002717 Eh
Zero-point correction 0.484896 Eh
Thermal correction to Energy 0.511792 Eh
Thermal correction to Enthalpy 0.512737 Eh
Thermal correction to Gibbs Free Energy 0.424041 Eh
Sum of electronic and zero-point Energies -1098.255131 Eh
Sum of electronic and thermal Energies -1098.228235 Eh
Sum of electronic and thermal Enthalpies -1098.227291 Eh
Sum of electronic and thermal Free Energies -1098.315986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 0.2387 -2.6560 2.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7551 -137.8409 -160.1071 8.1227 -0.5922 -3.9919

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