GENERAL INFO

Title: 000102400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -439.593827062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5464 3.3218 -0.2272 3.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0218 -56.1134 -62.8412 8.7430 -0.9232 -0.7507

JOB |

Energies

Energy Value Units
SCF Done: -439.593841463 Eh
Zero-point correction 0.152056 Eh
Thermal correction to Energy 0.160972 Eh
Thermal correction to Enthalpy 0.161916 Eh
Thermal correction to Gibbs Free Energy 0.117856 Eh
Sum of electronic and zero-point Energies -439.441786 Eh
Sum of electronic and thermal Energies -439.432870 Eh
Sum of electronic and thermal Enthalpies -439.431926 Eh
Sum of electronic and thermal Free Energies -439.475985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5500 -3.3290 0.0101 3.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1523 -55.9689 -62.9182 -8.3093 0.0152 0.0077

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