GENERAL INFO

Title: 000066300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 1 O 2
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: -706.293625944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3109 0.1268 -0.1069 1.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1372 -90.1749 -89.8125 -4.7977 3.9911 -10.0270

JOB |

Energies

Energy Value Units
SCF Done: -706.293601790 Eh
Zero-point correction 0.208487 Eh
Thermal correction to Energy 0.221681 Eh
Thermal correction to Enthalpy 0.222626 Eh
Thermal correction to Gibbs Free Energy 0.166291 Eh
Sum of electronic and zero-point Energies -706.085115 Eh
Sum of electronic and thermal Energies -706.071920 Eh
Sum of electronic and thermal Enthalpies -706.070976 Eh
Sum of electronic and thermal Free Energies -706.127311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3155 0.1204 0.0119 1.3211

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7812 -80.3929 -100.0350 5.7625 0.0252 -0.0147

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