GENERAL INFO

Title: 000215890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127154
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: -781.397057270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2665 -1.4472 0.5912 2.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4719 -86.0858 -101.2099 -0.5789 -0.6615 -4.4352

JOB |

Energies

Energy Value Units
SCF Done: -781.397059922 Eh
Zero-point correction 0.210402 Eh
Thermal correction to Energy 0.225355 Eh
Thermal correction to Enthalpy 0.226299 Eh
Thermal correction to Gibbs Free Energy 0.165750 Eh
Sum of electronic and zero-point Energies -781.186658 Eh
Sum of electronic and thermal Energies -781.171705 Eh
Sum of electronic and thermal Enthalpies -781.170761 Eh
Sum of electronic and thermal Free Energies -781.231310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3154 1.4786 -0.1861 2.7536

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8503 -85.0135 -102.4127 -0.1511 0.0998 0.9415

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