GENERAL INFO

Title: 000055288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37179
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: -855.260139247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3547 -1.3925 -1.0498 6.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8464 -87.8923 -104.9196 8.6591 2.7201 4.3473

JOB |

Energies

Energy Value Units
SCF Done: -855.260163735 Eh
Zero-point correction 0.193428 Eh
Thermal correction to Energy 0.207894 Eh
Thermal correction to Enthalpy 0.208838 Eh
Thermal correction to Gibbs Free Energy 0.151566 Eh
Sum of electronic and zero-point Energies -855.066735 Eh
Sum of electronic and thermal Energies -855.052270 Eh
Sum of electronic and thermal Enthalpies -855.051326 Eh
Sum of electronic and thermal Free Energies -855.108598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1952 1.8131 1.3250 6.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7837 -89.2211 -105.5830 -10.9435 -3.7422 3.1317

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