GENERAL INFO

Title: 000240661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O4
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: -986.659070967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1149 0.2400 4.5639 6.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8221 -123.4793 -125.3653 -20.1119 -10.9374 6.5217

JOB |

Energies

Energy Value Units
SCF Done: -986.658999152 Eh
Zero-point correction 0.218976 Eh
Thermal correction to Energy 0.236816 Eh
Thermal correction to Enthalpy 0.237760 Eh
Thermal correction to Gibbs Free Energy 0.169807 Eh
Sum of electronic and zero-point Energies -986.440023 Eh
Sum of electronic and thermal Energies -986.422183 Eh
Sum of electronic and thermal Enthalpies -986.421239 Eh
Sum of electronic and thermal Free Energies -986.489192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1608 -3.4933 -2.8665 6.8596

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5971 -131.4807 -117.2422 3.4618 -21.9821 0.8690

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