GENERAL INFO

Title: 000146264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 1
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: -593.016877388 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8465 -0.4716 0.7769 1.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6173 -77.4776 -79.8356 0.6404 3.5940 -10.0335

JOB |

Energies

Energy Value Units
SCF Done: -593.016886027 Eh
Zero-point correction 0.197819 Eh
Thermal correction to Energy 0.209475 Eh
Thermal correction to Enthalpy 0.210419 Eh
Thermal correction to Gibbs Free Energy 0.159875 Eh
Sum of electronic and zero-point Energies -592.819067 Eh
Sum of electronic and thermal Energies -592.807411 Eh
Sum of electronic and thermal Enthalpies -592.806467 Eh
Sum of electronic and thermal Free Energies -592.857011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7902 0.7765 -0.5612 1.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3604 -71.1531 -86.5347 0.9213 -3.7338 -6.1843

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