GENERAL INFO

Title: 000244090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO3
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: -857.502375515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7600 7.3575 0.3145 7.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2836 -111.1085 -113.2379 -6.9041 -1.2858 -0.5228

JOB |

Energies

Energy Value Units
SCF Done: -857.502367194 Eh
Zero-point correction 0.223160 Eh
Thermal correction to Energy 0.238624 Eh
Thermal correction to Enthalpy 0.239568 Eh
Thermal correction to Gibbs Free Energy 0.178681 Eh
Sum of electronic and zero-point Energies -857.279207 Eh
Sum of electronic and thermal Energies -857.263744 Eh
Sum of electronic and thermal Enthalpies -857.262799 Eh
Sum of electronic and thermal Free Energies -857.323686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8623 -7.3387 -0.0772 7.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5224 -111.6556 -113.1340 -5.9277 1.2488 0.4988

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