GENERAL INFO

Title: 000143179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 1
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: -631.110677138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0772 1.0413 -2.6166 3.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8878 -90.1985 -86.2316 -2.4036 -3.0514 2.4340

JOB |

Energies

Energy Value Units
SCF Done: -631.110608963 Eh
Zero-point correction 0.202461 Eh
Thermal correction to Energy 0.215150 Eh
Thermal correction to Enthalpy 0.216094 Eh
Thermal correction to Gibbs Free Energy 0.162294 Eh
Sum of electronic and zero-point Energies -630.908148 Eh
Sum of electronic and thermal Energies -630.895459 Eh
Sum of electronic and thermal Enthalpies -630.894515 Eh
Sum of electronic and thermal Free Energies -630.948315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2849 -2.6503 0.0290 3.4994

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3325 -88.8458 -87.9752 -0.2190 2.2846 -2.8740

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