GENERAL INFO

Title: 000115033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 O 3
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: -857.565354555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4327 -2.7807 -0.0497 3.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7760 -113.5406 -105.3373 -6.9488 -2.3030 4.9618

JOB |

Energies

Energy Value Units
SCF Done: -857.565373060 Eh
Zero-point correction 0.224886 Eh
Thermal correction to Energy 0.239806 Eh
Thermal correction to Enthalpy 0.240750 Eh
Thermal correction to Gibbs Free Energy 0.182855 Eh
Sum of electronic and zero-point Energies -857.340487 Eh
Sum of electronic and thermal Energies -857.325567 Eh
Sum of electronic and thermal Enthalpies -857.324623 Eh
Sum of electronic and thermal Free Energies -857.382518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5563 -2.5332 -0.8379 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7718 -110.4537 -108.9663 7.2514 -0.3992 -6.2977

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