GENERAL INFO

Title: 000080654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50481
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: -439.655538936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4767 -1.6777 -2.9913 4.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6837 -53.6246 -61.2689 -4.3849 -9.6604 -2.1435

JOB |

Energies

Energy Value Units
SCF Done: -439.655536224 Eh
Zero-point correction 0.152983 Eh
Thermal correction to Energy 0.161969 Eh
Thermal correction to Enthalpy 0.162913 Eh
Thermal correction to Gibbs Free Energy 0.116898 Eh
Sum of electronic and zero-point Energies -439.502553 Eh
Sum of electronic and thermal Energies -439.493567 Eh
Sum of electronic and thermal Enthalpies -439.492623 Eh
Sum of electronic and thermal Free Energies -439.538638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6835 -1.3528 2.9773 4.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2904 -53.5685 -59.8746 3.5438 -9.1238 1.2809

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