GENERAL INFO

Title: 000274838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2
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: -706.191253952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7741 -0.6601 0.8161 6.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5393 -85.1721 -93.9568 -3.0619 2.4699 -5.9632

JOB |

Energies

Energy Value Units
SCF Done: -706.191261714 Eh
Zero-point correction 0.206892 Eh
Thermal correction to Energy 0.220300 Eh
Thermal correction to Enthalpy 0.221245 Eh
Thermal correction to Gibbs Free Energy 0.164720 Eh
Sum of electronic and zero-point Energies -705.984369 Eh
Sum of electronic and thermal Energies -705.970961 Eh
Sum of electronic and thermal Enthalpies -705.970017 Eh
Sum of electronic and thermal Free Energies -706.026541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7685 -1.0031 0.4138 6.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4349 -82.2249 -96.9297 -3.4153 1.4795 1.7125

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