GENERAL INFO

Title: 000255985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155975
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: -781.318392416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1969 -5.3058 0.5664 5.3395

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8531 -89.0826 -102.0129 -5.1458 -1.5501 2.1241

JOB |

Energies

Energy Value Units
SCF Done: -781.318392915 Eh
Zero-point correction 0.209928 Eh
Thermal correction to Energy 0.224810 Eh
Thermal correction to Enthalpy 0.225754 Eh
Thermal correction to Gibbs Free Energy 0.167296 Eh
Sum of electronic and zero-point Energies -781.108465 Eh
Sum of electronic and thermal Energies -781.093583 Eh
Sum of electronic and thermal Enthalpies -781.092639 Eh
Sum of electronic and thermal Free Energies -781.151097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1810 5.3297 -0.2653 5.3394

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9698 -88.4884 -101.5577 5.2513 1.3731 2.1446

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