GENERAL INFO

Title: 000094036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62032
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: -439.610077149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4975 0.2614 0.2436 0.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5067 -62.1573 -59.3968 -5.8137 0.6256 -1.0236

JOB |

Energies

Energy Value Units
SCF Done: -439.610094869 Eh
Zero-point correction 0.151389 Eh
Thermal correction to Energy 0.160455 Eh
Thermal correction to Enthalpy 0.161400 Eh
Thermal correction to Gibbs Free Energy 0.116994 Eh
Sum of electronic and zero-point Energies -439.458705 Eh
Sum of electronic and thermal Energies -439.449639 Eh
Sum of electronic and thermal Enthalpies -439.448695 Eh
Sum of electronic and thermal Free Energies -439.493101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4805 -0.2995 0.2343 0.6127

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2546 -61.3704 -59.3267 -6.6810 -0.7256 1.0623

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