GENERAL INFO

Title: 000049409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -943.907749066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8552 -0.3085 0.5405 1.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2513 -129.5307 -132.2291 1.3141 -3.3986 -2.7924

JOB |

Energies

Energy Value Units
SCF Done: -943.907788919 Eh
Zero-point correction 0.407887 Eh
Thermal correction to Energy 0.428285 Eh
Thermal correction to Enthalpy 0.429229 Eh
Thermal correction to Gibbs Free Energy 0.358414 Eh
Sum of electronic and zero-point Energies -943.499902 Eh
Sum of electronic and thermal Energies -943.479504 Eh
Sum of electronic and thermal Enthalpies -943.478560 Eh
Sum of electronic and thermal Free Energies -943.549375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8849 0.0304 0.5221 1.9561

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2239 -130.0279 -132.3125 2.1819 3.8758 2.2326

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