GENERAL INFO

Title: 000041681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 1 O 5
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1241.27193392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4702 0.2942 0.4433 5.4960

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5713 -99.5511 -147.7819 21.4286 1.0274 -3.4432

JOB |

Energies

Energy Value Units
SCF Done: -1241.27196918 Eh
Zero-point correction 0.365889 Eh
Thermal correction to Energy 0.391532 Eh
Thermal correction to Enthalpy 0.392476 Eh
Thermal correction to Gibbs Free Energy 0.309869 Eh
Sum of electronic and zero-point Energies -1240.906081 Eh
Sum of electronic and thermal Energies -1240.880437 Eh
Sum of electronic and thermal Enthalpies -1240.879493 Eh
Sum of electronic and thermal Free Energies -1240.962100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6707 -0.3015 0.5685 5.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7791 -101.0519 -147.5770 20.9265 0.4137 4.8080

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