GENERAL INFO

Title: 000159317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96551
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: -1275.56853878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6092 8.4826 0.8154 9.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2367 -166.0038 -150.2324 -8.6277 4.9585 1.0660

JOB |

Energies

Energy Value Units
SCF Done: -1275.56853427 Eh
Zero-point correction 0.308051 Eh
Thermal correction to Energy 0.331589 Eh
Thermal correction to Enthalpy 0.332533 Eh
Thermal correction to Gibbs Free Energy 0.254482 Eh
Sum of electronic and zero-point Energies -1275.260483 Eh
Sum of electronic and thermal Energies -1275.236945 Eh
Sum of electronic and thermal Enthalpies -1275.236001 Eh
Sum of electronic and thermal Free Energies -1275.314052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8888 -8.3815 0.5218 9.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7213 -166.4410 -150.6223 -10.2699 -4.1589 -1.1918

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