GENERAL INFO

Title: 000066723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39191
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: -855.313620003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2261 -1.2931 0.3754 4.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9354 -95.8768 -104.7126 -10.2520 2.9608 0.1534

JOB |

Energies

Energy Value Units
SCF Done: -855.313619991 Eh
Zero-point correction 0.193251 Eh
Thermal correction to Energy 0.207951 Eh
Thermal correction to Enthalpy 0.208895 Eh
Thermal correction to Gibbs Free Energy 0.149783 Eh
Sum of electronic and zero-point Energies -855.120369 Eh
Sum of electronic and thermal Energies -855.105669 Eh
Sum of electronic and thermal Enthalpies -855.104725 Eh
Sum of electronic and thermal Free Energies -855.163837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2343 -1.2677 -0.3687 4.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8749 -96.0300 -104.7223 10.4704 2.9904 -0.1985

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