GENERAL INFO

Title: 000247186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO4
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: -779.165153189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9486 3.2974 -4.5724 8.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4858 -91.4520 -95.6387 -6.6587 10.9525 1.3422

JOB |

Energies

Energy Value Units
SCF Done: -779.165174043 Eh
Zero-point correction 0.181831 Eh
Thermal correction to Energy 0.195194 Eh
Thermal correction to Enthalpy 0.196139 Eh
Thermal correction to Gibbs Free Energy 0.140237 Eh
Sum of electronic and zero-point Energies -778.983343 Eh
Sum of electronic and thermal Energies -778.969980 Eh
Sum of electronic and thermal Enthalpies -778.969036 Eh
Sum of electronic and thermal Free Energies -779.024937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5270 6.1186 0.1503 8.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0807 -92.7940 -91.5112 12.1701 1.7110 -0.2123

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