GENERAL INFO

Title: 000246333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO5
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: -1242.07267663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3856 3.3078 2.7033 9.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5812 -150.4895 -153.8129 -15.0101 -9.8054 -0.9500

JOB |

Energies

Energy Value Units
SCF Done: -1242.07267859 Eh
Zero-point correction 0.376360 Eh
Thermal correction to Energy 0.401188 Eh
Thermal correction to Enthalpy 0.402132 Eh
Thermal correction to Gibbs Free Energy 0.318197 Eh
Sum of electronic and zero-point Energies -1241.696318 Eh
Sum of electronic and thermal Energies -1241.671491 Eh
Sum of electronic and thermal Enthalpies -1241.670547 Eh
Sum of electronic and thermal Free Energies -1241.754482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5131 3.1942 2.4273 9.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.2690 -149.9110 -152.9882 -14.4315 -7.7875 -0.1419

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