GENERAL INFO

Title: 000069303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -438.457118957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9116 0.3510 0.1751 3.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5279 -50.9035 -60.3179 -3.7561 -0.7268 0.4979

JOB |

Energies

Energy Value Units
SCF Done: -438.457131939 Eh
Zero-point correction 0.128396 Eh
Thermal correction to Energy 0.136850 Eh
Thermal correction to Enthalpy 0.137795 Eh
Thermal correction to Gibbs Free Energy 0.093953 Eh
Sum of electronic and zero-point Energies -438.328736 Eh
Sum of electronic and thermal Energies -438.320282 Eh
Sum of electronic and thermal Enthalpies -438.319337 Eh
Sum of electronic and thermal Free Energies -438.363179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9163 0.3367 0.0641 3.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4284 -50.7982 -60.3101 3.4934 -0.1512 -0.0538

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