GENERAL INFO

Title: 000281213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO3
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: -781.426459141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7347 1.7089 0.2355 2.4464

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0390 -85.1433 -99.1033 11.9152 1.4696 1.0176

JOB |

Energies

Energy Value Units
SCF Done: -781.426496721 Eh
Zero-point correction 0.209798 Eh
Thermal correction to Energy 0.225222 Eh
Thermal correction to Enthalpy 0.226166 Eh
Thermal correction to Gibbs Free Energy 0.165733 Eh
Sum of electronic and zero-point Energies -781.216699 Eh
Sum of electronic and thermal Energies -781.201275 Eh
Sum of electronic and thermal Enthalpies -781.200331 Eh
Sum of electronic and thermal Free Energies -781.260763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1533 2.1577 0.0017 2.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5065 -92.8118 -99.1487 13.4982 0.0136 0.0125

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