GENERAL INFO

Title: 000272377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171299
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: -857.473732925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2624 1.7179 0.0014 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4267 -96.4553 -110.4059 17.9628 -0.0023 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -857.473736535 Eh
Zero-point correction 0.222551 Eh
Thermal correction to Energy 0.238071 Eh
Thermal correction to Enthalpy 0.239015 Eh
Thermal correction to Gibbs Free Energy 0.178693 Eh
Sum of electronic and zero-point Energies -857.251185 Eh
Sum of electronic and thermal Energies -857.235665 Eh
Sum of electronic and thermal Enthalpies -857.234721 Eh
Sum of electronic and thermal Free Energies -857.295044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2800 -1.6841 -0.0014 3.6871

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0503 -96.9448 -110.4059 -18.5507 0.0022 -0.0001

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