GENERAL INFO

Title: 000088094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -950.945186553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4299 -3.4995 0.0296 3.7805

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8344 -119.6916 -124.7161 -19.0163 0.8410 -0.8759

JOB |

Energies

Energy Value Units
SCF Done: -950.945187669 Eh
Zero-point correction 0.247392 Eh
Thermal correction to Energy 0.264094 Eh
Thermal correction to Enthalpy 0.265039 Eh
Thermal correction to Gibbs Free Energy 0.203737 Eh
Sum of electronic and zero-point Energies -950.697796 Eh
Sum of electronic and thermal Energies -950.681093 Eh
Sum of electronic and thermal Enthalpies -950.680149 Eh
Sum of electronic and thermal Free Energies -950.741451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4080 3.5086 0.0034 3.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3309 -119.3904 -124.7422 18.8177 0.0090 -0.0330

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