GENERAL INFO

Title: 000007417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4434
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: -439.660025775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2885 -1.6341 0.0013 3.6722

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9129 -54.8270 -63.0284 -11.7300 0.0206 0.0102

JOB |

Energies

Energy Value Units
SCF Done: -439.660018574 Eh
Zero-point correction 0.151679 Eh
Thermal correction to Energy 0.161169 Eh
Thermal correction to Enthalpy 0.162113 Eh
Thermal correction to Gibbs Free Energy 0.117217 Eh
Sum of electronic and zero-point Energies -439.508340 Eh
Sum of electronic and thermal Energies -439.498850 Eh
Sum of electronic and thermal Enthalpies -439.497905 Eh
Sum of electronic and thermal Free Energies -439.542802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1990 1.8033 -0.0020 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6018 -55.9685 -63.0281 11.2213 -0.0178 0.0152

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