GENERAL INFO

Title: 000080499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50608
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: -668.172110077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3445 -0.8205 1.0400 1.8875

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8920 -80.0414 -86.9386 -3.4274 0.1782 -2.1702

JOB |

Energies

Energy Value Units
SCF Done: -668.172072735 Eh
Zero-point correction 0.200475 Eh
Thermal correction to Energy 0.213531 Eh
Thermal correction to Enthalpy 0.214475 Eh
Thermal correction to Gibbs Free Energy 0.159282 Eh
Sum of electronic and zero-point Energies -667.971598 Eh
Sum of electronic and thermal Energies -667.958542 Eh
Sum of electronic and thermal Enthalpies -667.957597 Eh
Sum of electronic and thermal Free Energies -668.012791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4274 0.5915 -1.0845 1.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0304 -81.0583 -86.6313 2.0571 -0.7304 -2.4465

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