GENERAL INFO

Title: 000276864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7NO6
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: -1004.33720049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7591 -2.7655 0.0106 5.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0948 -126.3627 -114.4708 34.5521 -0.0056 0.0729

JOB |

Energies

Energy Value Units
SCF Done: -1004.33720047 Eh
Zero-point correction 0.177286 Eh
Thermal correction to Energy 0.193349 Eh
Thermal correction to Enthalpy 0.194293 Eh
Thermal correction to Gibbs Free Energy 0.132020 Eh
Sum of electronic and zero-point Energies -1004.159915 Eh
Sum of electronic and thermal Energies -1004.143851 Eh
Sum of electronic and thermal Enthalpies -1004.142907 Eh
Sum of electronic and thermal Free Energies -1004.205181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7588 2.7661 0.0011 5.5043

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7346 -126.0965 -114.4707 34.2091 0.0024 -0.0018

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