GENERAL INFO

Title: 000259741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160017
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: -781.438152332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4466 -0.7820 -0.1550 2.5733

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6051 -93.0659 -105.5097 -7.5524 -6.8200 -3.8578

JOB |

Energies

Energy Value Units
SCF Done: -781.438164056 Eh
Zero-point correction 0.211380 Eh
Thermal correction to Energy 0.226196 Eh
Thermal correction to Enthalpy 0.227140 Eh
Thermal correction to Gibbs Free Energy 0.167511 Eh
Sum of electronic and zero-point Energies -781.226784 Eh
Sum of electronic and thermal Energies -781.211968 Eh
Sum of electronic and thermal Enthalpies -781.211024 Eh
Sum of electronic and thermal Free Energies -781.270653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4166 -0.8770 0.1075 2.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8018 -96.5200 -103.1964 8.3200 -3.7560 7.3450

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