GENERAL INFO

Title: 000056442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 N 2 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: -1064.12038300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8436 -5.1062 -3.1248 6.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0351 -139.4190 -133.8793 -17.1328 -20.6074 2.6974

JOB |

Energies

Energy Value Units
SCF Done: -1064.12035907 Eh
Zero-point correction 0.256453 Eh
Thermal correction to Energy 0.275943 Eh
Thermal correction to Enthalpy 0.276887 Eh
Thermal correction to Gibbs Free Energy 0.206401 Eh
Sum of electronic and zero-point Energies -1063.863906 Eh
Sum of electronic and thermal Energies -1063.844416 Eh
Sum of electronic and thermal Enthalpies -1063.843472 Eh
Sum of electronic and thermal Free Energies -1063.913958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7035 -5.2083 -3.0347 6.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3554 -140.3177 -134.4155 -16.1435 -19.7099 2.0271

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