GENERAL INFO

Title: 000207654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123431
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: -593.065185935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3397 -0.8656 -0.5991 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2339 -68.9623 -86.2815 7.3830 1.2415 0.4853

JOB |

Energies

Energy Value Units
SCF Done: -593.065242216 Eh
Zero-point correction 0.197211 Eh
Thermal correction to Energy 0.209003 Eh
Thermal correction to Enthalpy 0.209947 Eh
Thermal correction to Gibbs Free Energy 0.159718 Eh
Sum of electronic and zero-point Energies -592.868031 Eh
Sum of electronic and thermal Energies -592.856239 Eh
Sum of electronic and thermal Enthalpies -592.855295 Eh
Sum of electronic and thermal Free Energies -592.905524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1862 -1.4852 0.4582 4.4655

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6904 -71.2650 -86.1586 -9.2093 0.9538 -0.4543

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