GENERAL INFO

Title: 000101457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 3
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: -781.454709882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1861 3.3684 2.7424 4.5027

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4161 -87.7211 -103.3343 10.0186 5.1546 -1.7411

JOB |

Energies

Energy Value Units
SCF Done: -781.454721531 Eh
Zero-point correction 0.212626 Eh
Thermal correction to Energy 0.227148 Eh
Thermal correction to Enthalpy 0.228092 Eh
Thermal correction to Gibbs Free Energy 0.166951 Eh
Sum of electronic and zero-point Energies -781.242096 Eh
Sum of electronic and thermal Energies -781.227574 Eh
Sum of electronic and thermal Enthalpies -781.226630 Eh
Sum of electronic and thermal Free Energies -781.287771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 3.7945 -2.2439 4.5025

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6174 -89.5297 -102.8306 -10.3725 3.1629 4.1839

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