GENERAL INFO

Title: 000069253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42470
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: -439.677987525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9680 -3.5870 0.0639 3.7158

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6461 -56.4358 -62.9323 -11.3382 -0.1067 0.0310

JOB |

Energies

Energy Value Units
SCF Done: -439.677968798 Eh
Zero-point correction 0.152088 Eh
Thermal correction to Energy 0.159879 Eh
Thermal correction to Enthalpy 0.160823 Eh
Thermal correction to Gibbs Free Energy 0.119668 Eh
Sum of electronic and zero-point Energies -439.525880 Eh
Sum of electronic and thermal Energies -439.518090 Eh
Sum of electronic and thermal Enthalpies -439.517145 Eh
Sum of electronic and thermal Free Energies -439.558301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7906 3.6304 0.0553 3.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5267 -57.4376 -62.9315 -10.7772 0.1490 -0.0356

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