GENERAL INFO

Title: 000177184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 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: -1275.55683249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2408 -0.9081 -0.5175 1.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6751 -149.3769 -151.6459 -3.8660 -0.6668 -6.5651

JOB |

Energies

Energy Value Units
SCF Done: -1275.55683346 Eh
Zero-point correction 0.310461 Eh
Thermal correction to Energy 0.330906 Eh
Thermal correction to Enthalpy 0.331850 Eh
Thermal correction to Gibbs Free Energy 0.260577 Eh
Sum of electronic and zero-point Energies -1275.246372 Eh
Sum of electronic and thermal Energies -1275.225928 Eh
Sum of electronic and thermal Enthalpies -1275.224984 Eh
Sum of electronic and thermal Free Energies -1275.296257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2443 0.9330 -0.4698 1.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7114 -150.0094 -150.9171 -3.9602 0.3352 6.6513

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