GENERAL INFO

Title: 000220849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13NO3
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: -858.649388982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6758 1.4884 -2.4750 6.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1038 -106.1873 -111.8693 17.9011 -8.6004 -0.9456

JOB |

Energies

Energy Value Units
SCF Done: -858.649352554 Eh
Zero-point correction 0.243315 Eh
Thermal correction to Energy 0.260327 Eh
Thermal correction to Enthalpy 0.261272 Eh
Thermal correction to Gibbs Free Energy 0.195143 Eh
Sum of electronic and zero-point Energies -858.406038 Eh
Sum of electronic and thermal Energies -858.389025 Eh
Sum of electronic and thermal Enthalpies -858.388081 Eh
Sum of electronic and thermal Free Energies -858.454210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5761 2.5793 -1.6766 6.3684

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5011 -103.1705 -112.2657 16.0506 -4.0497 1.2760

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