GENERAL INFO

Title: 000242010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146639
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: -779.283607618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4347 1.2676 -1.0710 6.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5196 -101.8095 -89.0095 -2.5599 -0.2639 -1.1703

JOB |

Energies

Energy Value Units
SCF Done: -779.283619085 Eh
Zero-point correction 0.180896 Eh
Thermal correction to Energy 0.194759 Eh
Thermal correction to Enthalpy 0.195703 Eh
Thermal correction to Gibbs Free Energy 0.138665 Eh
Sum of electronic and zero-point Energies -779.102723 Eh
Sum of electronic and thermal Energies -779.088860 Eh
Sum of electronic and thermal Enthalpies -779.087916 Eh
Sum of electronic and thermal Free Energies -779.144954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4480 -0.9747 1.2786 6.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5180 -101.7392 -88.9788 2.5873 -0.1527 0.1206

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