GENERAL INFO

Title: 000147224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78191
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: -855.256552560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0630 -3.0103 1.7346 6.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2365 -91.3302 -104.8829 -5.7721 0.2510 4.1738

JOB |

Energies

Energy Value Units
SCF Done: -855.256537448 Eh
Zero-point correction 0.192682 Eh
Thermal correction to Energy 0.207286 Eh
Thermal correction to Enthalpy 0.208230 Eh
Thermal correction to Gibbs Free Energy 0.150505 Eh
Sum of electronic and zero-point Energies -855.063855 Eh
Sum of electronic and thermal Energies -855.049251 Eh
Sum of electronic and thermal Enthalpies -855.048307 Eh
Sum of electronic and thermal Free Energies -855.106033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9957 -3.0648 1.8679 6.9879

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3201 -90.7918 -105.2152 -5.3540 0.5444 3.9039

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