GENERAL INFO

Title: 000010237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 6
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: -1276.76825076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0129 -5.3988 -0.5827 5.5238

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9658 -155.1738 -153.2386 -1.2135 -3.8457 -3.1820

JOB |

Energies

Energy Value Units
SCF Done: -1276.76824334 Eh
Zero-point correction 0.333048 Eh
Thermal correction to Energy 0.354389 Eh
Thermal correction to Enthalpy 0.355333 Eh
Thermal correction to Gibbs Free Energy 0.281832 Eh
Sum of electronic and zero-point Energies -1276.435196 Eh
Sum of electronic and thermal Energies -1276.413854 Eh
Sum of electronic and thermal Enthalpies -1276.412910 Eh
Sum of electronic and thermal Free Energies -1276.486412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9542 5.4172 0.5044 5.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9524 -155.2941 -153.1714 1.6212 3.8456 -3.2328

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