GENERAL INFO

Title: 000009727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -480.075270677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5717 0.5979 0.4014 0.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1655 -60.2213 -69.4067 12.2444 0.4921 3.4647

JOB |

Energies

Energy Value Units
SCF Done: -480.075296356 Eh
Zero-point correction 0.201957 Eh
Thermal correction to Energy 0.213330 Eh
Thermal correction to Enthalpy 0.214274 Eh
Thermal correction to Gibbs Free Energy 0.163857 Eh
Sum of electronic and zero-point Energies -479.873340 Eh
Sum of electronic and thermal Energies -479.861967 Eh
Sum of electronic and thermal Enthalpies -479.861023 Eh
Sum of electronic and thermal Free Energies -479.911440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5667 -0.6369 -0.3438 0.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0212 -59.9837 -69.9676 -12.3455 0.4192 2.6970

Report data Creative Commons License
This HTML file Creative Commons License