GENERAL INFO

Title: 000074845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -668.186603827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6065 -1.5890 1.2216 2.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6911 -93.9249 -92.4594 -0.3868 0.0988 3.3943

JOB |

Energies

Energy Value Units
SCF Done: -668.186592838 Eh
Zero-point correction 0.199120 Eh
Thermal correction to Energy 0.212615 Eh
Thermal correction to Enthalpy 0.213559 Eh
Thermal correction to Gibbs Free Energy 0.157918 Eh
Sum of electronic and zero-point Energies -667.987473 Eh
Sum of electronic and thermal Energies -667.973978 Eh
Sum of electronic and thermal Enthalpies -667.973034 Eh
Sum of electronic and thermal Free Energies -668.028675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6668 -1.9544 0.0157 2.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0887 -96.5343 -89.7220 -0.4383 -0.0293 -0.0822

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