GENERAL INFO

Title: 000248840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NO6
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: -967.532465546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9386 -0.5484 -0.2082 2.9966

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7098 -118.3380 -106.7050 -18.5802 -2.2466 -2.1461

JOB |

Energies

Energy Value Units
SCF Done: -967.532466646 Eh
Zero-point correction 0.193579 Eh
Thermal correction to Energy 0.210481 Eh
Thermal correction to Enthalpy 0.211425 Eh
Thermal correction to Gibbs Free Energy 0.146129 Eh
Sum of electronic and zero-point Energies -967.338887 Eh
Sum of electronic and thermal Energies -967.321986 Eh
Sum of electronic and thermal Enthalpies -967.321042 Eh
Sum of electronic and thermal Free Energies -967.386338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9458 0.5515 0.0043 2.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4396 -118.4436 -106.3855 -18.7596 0.0320 -0.0033

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