GENERAL INFO

Title: 000073393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 3
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: -1147.04198989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8325 -1.6498 -1.2675 3.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3956 -182.1883 -145.4574 -23.2847 0.2172 2.9360

JOB |

Energies

Energy Value Units
SCF Done: -1147.04196773 Eh
Zero-point correction 0.393357 Eh
Thermal correction to Energy 0.412241 Eh
Thermal correction to Enthalpy 0.413185 Eh
Thermal correction to Gibbs Free Energy 0.348724 Eh
Sum of electronic and zero-point Energies -1146.648611 Eh
Sum of electronic and thermal Energies -1146.629726 Eh
Sum of electronic and thermal Enthalpies -1146.628782 Eh
Sum of electronic and thermal Free Energies -1146.693244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8037 1.6826 1.2882 3.5144

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0033 -181.8729 -145.5783 23.2705 -0.6918 3.8365

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