GENERAL INFO

Title: 000150591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 4
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: -1124.08503248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3765 -0.5749 -1.1440 6.5037

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9217 -119.5036 -154.6787 -19.9252 -6.5057 -6.0209

JOB |

Energies

Energy Value Units
SCF Done: -1124.08500980 Eh
Zero-point correction 0.279569 Eh
Thermal correction to Energy 0.298832 Eh
Thermal correction to Enthalpy 0.299777 Eh
Thermal correction to Gibbs Free Energy 0.232601 Eh
Sum of electronic and zero-point Energies -1123.805441 Eh
Sum of electronic and thermal Energies -1123.786177 Eh
Sum of electronic and thermal Enthalpies -1123.785233 Eh
Sum of electronic and thermal Free Energies -1123.852409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3956 0.6981 0.9536 6.5038

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0345 -120.3003 -153.9553 19.9504 6.3766 -6.1531

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