GENERAL INFO

Title: 000220360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO3
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: -1093.01600274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5130 2.6348 5.1891 6.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9707 -159.9477 -152.1384 -30.0327 -1.6901 4.5911

JOB |

Energies

Energy Value Units
SCF Done: -1093.01600621 Eh
Zero-point correction 0.388078 Eh
Thermal correction to Energy 0.412584 Eh
Thermal correction to Enthalpy 0.413528 Eh
Thermal correction to Gibbs Free Energy 0.334335 Eh
Sum of electronic and zero-point Energies -1092.627929 Eh
Sum of electronic and thermal Energies -1092.603422 Eh
Sum of electronic and thermal Enthalpies -1092.602478 Eh
Sum of electronic and thermal Free Energies -1092.681672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4313 -2.6704 5.1940 6.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5020 -159.7863 -153.2596 -29.8307 1.1897 -4.3429

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