GENERAL INFO

Title: 000094093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1162.26859571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 -0.8262 5.6956 5.7553

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4986 -128.3012 -160.4499 6.0253 13.9730 4.1821

JOB |

Energies

Energy Value Units
SCF Done: -1162.26854948 Eh
Zero-point correction 0.287485 Eh
Thermal correction to Energy 0.307013 Eh
Thermal correction to Enthalpy 0.307958 Eh
Thermal correction to Gibbs Free Energy 0.237534 Eh
Sum of electronic and zero-point Energies -1161.981065 Eh
Sum of electronic and thermal Energies -1161.961536 Eh
Sum of electronic and thermal Enthalpies -1161.960592 Eh
Sum of electronic and thermal Free Energies -1162.031016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0085 2.2057 5.3154 5.7549

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6583 -132.7269 -156.0404 12.2473 8.9066 -12.2276

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