GENERAL INFO

Title: 000267110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20N2O2
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: -1070.80075979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8151 -1.0833 0.6454 2.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9509 -134.9077 -129.7368 -14.1662 -18.6607 3.9641

JOB |

Energies

Energy Value Units
SCF Done: -1070.80077493 Eh
Zero-point correction 0.360042 Eh
Thermal correction to Energy 0.381987 Eh
Thermal correction to Enthalpy 0.382931 Eh
Thermal correction to Gibbs Free Energy 0.308195 Eh
Sum of electronic and zero-point Energies -1070.440733 Eh
Sum of electronic and thermal Energies -1070.418788 Eh
Sum of electronic and thermal Enthalpies -1070.417844 Eh
Sum of electronic and thermal Free Energies -1070.492580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4141 -1.5585 0.6770 2.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8718 -135.2020 -131.2551 13.1039 6.6464 18.6266

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