GENERAL INFO

Title: 000031595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 O 7
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: -1173.96011506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3261 -1.2267 -2.5604 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1795 -123.1952 -136.1957 -14.6246 -7.2264 -5.4177

JOB |

Energies

Energy Value Units
SCF Done: -1173.96011288 Eh
Zero-point correction 0.223769 Eh
Thermal correction to Energy 0.244319 Eh
Thermal correction to Enthalpy 0.245263 Eh
Thermal correction to Gibbs Free Energy 0.170753 Eh
Sum of electronic and zero-point Energies -1173.736344 Eh
Sum of electronic and thermal Energies -1173.715794 Eh
Sum of electronic and thermal Enthalpies -1173.714849 Eh
Sum of electronic and thermal Free Energies -1173.789360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3317 -1.1477 2.5874 5.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4528 -122.5819 -136.3741 13.9138 -7.2691 4.8061

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