GENERAL INFO

Title: 000122965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -856.449622345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7013 0.2828 1.6227 5.9345

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5775 -92.2471 -104.2426 1.4990 -7.6150 -2.3905

JOB |

Energies

Energy Value Units
SCF Done: -856.449639677 Eh
Zero-point correction 0.213877 Eh
Thermal correction to Energy 0.229651 Eh
Thermal correction to Enthalpy 0.230595 Eh
Thermal correction to Gibbs Free Energy 0.168058 Eh
Sum of electronic and zero-point Energies -856.235763 Eh
Sum of electronic and thermal Energies -856.219988 Eh
Sum of electronic and thermal Enthalpies -856.219044 Eh
Sum of electronic and thermal Free Energies -856.281582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6944 0.7795 1.4813 5.9353

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5496 -93.5662 -104.2216 8.9452 6.6282 -0.3332

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