GENERAL INFO

Title: 000179410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110154
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: -1276.75177802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7049 -0.8543 -2.4496 3.1043

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2918 -143.1368 -159.4357 1.8862 1.1077 6.6251

JOB |

Energies

Energy Value Units
SCF Done: -1276.75176185 Eh
Zero-point correction 0.331637 Eh
Thermal correction to Energy 0.354264 Eh
Thermal correction to Enthalpy 0.355208 Eh
Thermal correction to Gibbs Free Energy 0.279927 Eh
Sum of electronic and zero-point Energies -1276.420125 Eh
Sum of electronic and thermal Energies -1276.397498 Eh
Sum of electronic and thermal Enthalpies -1276.396554 Eh
Sum of electronic and thermal Free Energies -1276.471835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7740 0.8377 -2.4051 3.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0939 -142.9949 -160.1679 1.4379 -0.9556 -5.9268

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