GENERAL INFO

Title: 000133998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1201.67272369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5722 -0.4226 -0.3675 0.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5831 -171.5444 -152.4137 -7.5894 -0.6120 3.0996

JOB |

Energies

Energy Value Units
SCF Done: -1201.67272433 Eh
Zero-point correction 0.326802 Eh
Thermal correction to Energy 0.349316 Eh
Thermal correction to Enthalpy 0.350260 Eh
Thermal correction to Gibbs Free Energy 0.273768 Eh
Sum of electronic and zero-point Energies -1201.345923 Eh
Sum of electronic and thermal Energies -1201.323409 Eh
Sum of electronic and thermal Enthalpies -1201.322465 Eh
Sum of electronic and thermal Free Energies -1201.398956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5761 -0.3946 0.3916 0.8006

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6229 -172.0731 -152.0852 5.8190 -1.5506 -2.2772

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