GENERAL INFO

Title: 000045300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1019.06538811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7172 2.0497 3.6428 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7694 -133.1249 -148.6322 1.5253 -1.4771 -4.3743

JOB |

Energies

Energy Value Units
SCF Done: -1019.06540080 Eh
Zero-point correction 0.408856 Eh
Thermal correction to Energy 0.431746 Eh
Thermal correction to Enthalpy 0.432690 Eh
Thermal correction to Gibbs Free Energy 0.357266 Eh
Sum of electronic and zero-point Energies -1018.656545 Eh
Sum of electronic and thermal Energies -1018.633655 Eh
Sum of electronic and thermal Enthalpies -1018.632711 Eh
Sum of electronic and thermal Free Energies -1018.708135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6595 1.7906 3.7874 4.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0405 -132.0601 -149.0729 1.4470 -1.7665 -2.7361

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