GENERAL INFO

Title: 000010704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6434
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: -439.675209247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5579 2.0103 2.5601 3.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2802 -52.1587 -60.2351 6.4673 7.5700 3.1518

JOB |

Energies

Energy Value Units
SCF Done: -439.675216991 Eh
Zero-point correction 0.152531 Eh
Thermal correction to Energy 0.161751 Eh
Thermal correction to Enthalpy 0.162695 Eh
Thermal correction to Gibbs Free Energy 0.118224 Eh
Sum of electronic and zero-point Energies -439.522686 Eh
Sum of electronic and thermal Energies -439.513466 Eh
Sum of electronic and thermal Enthalpies -439.512522 Eh
Sum of electronic and thermal Free Energies -439.556992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4302 -2.5688 2.0928 3.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2538 -50.6486 -62.4177 7.7002 -5.4703 -0.3556

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