GENERAL INFO

Title: 000293271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO5
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: -969.673611447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1251 2.7095 -0.6075 2.9961

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1550 -121.7790 -103.6691 3.0586 -6.7126 -1.9919

JOB |

Energies

Energy Value Units
SCF Done: -969.673601662 Eh
Zero-point correction 0.223497 Eh
Thermal correction to Energy 0.241161 Eh
Thermal correction to Enthalpy 0.242105 Eh
Thermal correction to Gibbs Free Energy 0.176810 Eh
Sum of electronic and zero-point Energies -969.450104 Eh
Sum of electronic and thermal Energies -969.432441 Eh
Sum of electronic and thermal Enthalpies -969.431497 Eh
Sum of electronic and thermal Free Energies -969.496792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1729 -1.5711 1.3361 2.9959

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1526 -113.7762 -113.7932 -5.7432 6.6264 6.8991

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