GENERAL INFO

Title: 000059023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37990
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: -998.012179202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8776 -0.0173 -0.3985 0.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7040 -126.2739 -139.4295 15.1786 -4.3701 1.3376

JOB |

Energies

Energy Value Units
SCF Done: -998.012140014 Eh
Zero-point correction 0.402768 Eh
Thermal correction to Energy 0.422992 Eh
Thermal correction to Enthalpy 0.423936 Eh
Thermal correction to Gibbs Free Energy 0.351710 Eh
Sum of electronic and zero-point Energies -997.609372 Eh
Sum of electronic and thermal Energies -997.589148 Eh
Sum of electronic and thermal Enthalpies -997.588204 Eh
Sum of electronic and thermal Free Energies -997.660430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8673 -0.0365 -0.4179 0.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1095 -126.2795 -139.2866 15.1046 -5.0535 0.4144

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