GENERAL INFO

Title: 000076518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48720
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: -439.663817236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6418 -3.4495 0.0306 4.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6887 -49.0306 -62.8434 -8.9642 -0.2608 -0.0203

JOB |

Energies

Energy Value Units
SCF Done: -439.663817814 Eh
Zero-point correction 0.152052 Eh
Thermal correction to Energy 0.161304 Eh
Thermal correction to Enthalpy 0.162248 Eh
Thermal correction to Gibbs Free Energy 0.117158 Eh
Sum of electronic and zero-point Energies -439.511766 Eh
Sum of electronic and thermal Energies -439.502514 Eh
Sum of electronic and thermal Enthalpies -439.501570 Eh
Sum of electronic and thermal Free Energies -439.546660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6536 -3.4403 0.0426 4.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7436 -49.2177 -62.8422 -9.0081 -0.2466 -0.0268

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