GENERAL INFO

Title: 000150583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99855
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: -706.250097526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3156 2.2249 0.6422 4.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8263 -82.5908 -96.9886 -1.7970 -1.8157 -0.0794

JOB |

Energies

Energy Value Units
SCF Done: -706.250092983 Eh
Zero-point correction 0.208251 Eh
Thermal correction to Energy 0.221091 Eh
Thermal correction to Enthalpy 0.222035 Eh
Thermal correction to Gibbs Free Energy 0.169311 Eh
Sum of electronic and zero-point Energies -706.041842 Eh
Sum of electronic and thermal Energies -706.029002 Eh
Sum of electronic and thermal Enthalpies -706.028058 Eh
Sum of electronic and thermal Free Energies -706.080782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3302 2.2109 0.5897 4.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4154 -82.5896 -96.9971 -2.2441 -1.9030 -0.2446

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