GENERAL INFO

Title: 000155897
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95776
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: -1275.59492770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2766 2.5736 -0.4104 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5737 -168.2360 -157.6698 3.9233 -1.6976 7.2927

JOB |

Energies

Energy Value Units
SCF Done: -1275.59495402 Eh
Zero-point correction 0.308604 Eh
Thermal correction to Energy 0.331471 Eh
Thermal correction to Enthalpy 0.332415 Eh
Thermal correction to Gibbs Free Energy 0.255450 Eh
Sum of electronic and zero-point Energies -1275.286350 Eh
Sum of electronic and thermal Energies -1275.263483 Eh
Sum of electronic and thermal Enthalpies -1275.262539 Eh
Sum of electronic and thermal Free Energies -1275.339504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2325 -2.6481 -0.2582 4.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7089 -170.8496 -154.7144 -5.1512 0.7324 3.7041

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