GENERAL INFO

Title: 000053425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 N 1 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: -855.267306358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7084 2.5182 0.0014 10.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5131 -97.2833 -105.3883 -8.4412 -0.0036 -0.0042

JOB |

Energies

Energy Value Units
SCF Done: -855.267303046 Eh
Zero-point correction 0.193344 Eh
Thermal correction to Energy 0.207677 Eh
Thermal correction to Enthalpy 0.208621 Eh
Thermal correction to Gibbs Free Energy 0.151596 Eh
Sum of electronic and zero-point Energies -855.073959 Eh
Sum of electronic and thermal Energies -855.059626 Eh
Sum of electronic and thermal Enthalpies -855.058682 Eh
Sum of electronic and thermal Free Energies -855.115707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6807 2.6222 0.0014 10.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8757 -97.1693 -105.3883 -8.0963 -0.0040 -0.0042

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