GENERAL INFO

Title: 000072335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -856.508615854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2228 2.4265 0.7275 8.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9910 -93.9876 -106.0610 2.4120 -3.4821 1.7502

JOB |

Energies

Energy Value Units
SCF Done: -856.508618178 Eh
Zero-point correction 0.215538 Eh
Thermal correction to Energy 0.231322 Eh
Thermal correction to Enthalpy 0.232267 Eh
Thermal correction to Gibbs Free Energy 0.172039 Eh
Sum of electronic and zero-point Energies -856.293080 Eh
Sum of electronic and thermal Energies -856.277296 Eh
Sum of electronic and thermal Enthalpies -856.276352 Eh
Sum of electronic and thermal Free Energies -856.336579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3487 1.9763 0.6488 8.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1198 -93.8858 -107.1435 -2.2323 -2.9686 0.0129

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