GENERAL INFO

Title: 000175565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -952.079186109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9281 4.9076 -0.4735 6.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5857 -113.6855 -125.2653 -5.7918 -0.4209 1.9257

JOB |

Energies

Energy Value Units
SCF Done: -952.079182701 Eh
Zero-point correction 0.268224 Eh
Thermal correction to Energy 0.286208 Eh
Thermal correction to Enthalpy 0.287153 Eh
Thermal correction to Gibbs Free Energy 0.220958 Eh
Sum of electronic and zero-point Energies -951.810958 Eh
Sum of electronic and thermal Energies -951.792974 Eh
Sum of electronic and thermal Enthalpies -951.792030 Eh
Sum of electronic and thermal Free Energies -951.858224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9942 4.8499 -0.5131 6.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1653 -114.0531 -125.2628 -5.3455 -0.2813 2.1666

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