GENERAL INFO

Title: 000007191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4639
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: -706.263524074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8008 0.3670 0.0002 0.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0422 -103.5652 -87.3793 5.6816 0.0025 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -706.263523603 Eh
Zero-point correction 0.207481 Eh
Thermal correction to Energy 0.220110 Eh
Thermal correction to Enthalpy 0.221054 Eh
Thermal correction to Gibbs Free Energy 0.165368 Eh
Sum of electronic and zero-point Energies -706.056042 Eh
Sum of electronic and thermal Energies -706.043414 Eh
Sum of electronic and thermal Enthalpies -706.042470 Eh
Sum of electronic and thermal Free Energies -706.098155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7996 0.3697 -0.0002 0.8809

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0079 -103.6214 -87.3793 -5.5895 0.0025 0.0048

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