GENERAL INFO

Title: 000006701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 9 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: -931.552437287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2962 0.3486 0.0126 0.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4446 -121.4145 -116.7636 -9.2625 0.2328 -0.1265

JOB |

Energies

Energy Value Units
SCF Done: -931.552444134 Eh
Zero-point correction 0.207844 Eh
Thermal correction to Energy 0.222907 Eh
Thermal correction to Enthalpy 0.223851 Eh
Thermal correction to Gibbs Free Energy 0.165581 Eh
Sum of electronic and zero-point Energies -931.344600 Eh
Sum of electronic and thermal Energies -931.329537 Eh
Sum of electronic and thermal Enthalpies -931.328593 Eh
Sum of electronic and thermal Free Energies -931.386863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2944 -0.3501 0.0120 0.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4692 -121.3500 -116.7656 -9.4647 -0.0107 -0.0056

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