GENERAL INFO

Title: 000093980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -478.904367878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9853 2.4359 -0.1649 3.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6406 -52.6546 -69.4141 -3.6216 -0.5866 -0.0973

JOB |

Energies

Energy Value Units
SCF Done: -478.904357034 Eh
Zero-point correction 0.182121 Eh
Thermal correction to Energy 0.191613 Eh
Thermal correction to Enthalpy 0.192558 Eh
Thermal correction to Gibbs Free Energy 0.147907 Eh
Sum of electronic and zero-point Energies -478.722236 Eh
Sum of electronic and thermal Energies -478.712744 Eh
Sum of electronic and thermal Enthalpies -478.711799 Eh
Sum of electronic and thermal Free Energies -478.756450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9359 -2.4981 -0.1148 3.8565

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7580 -52.9697 -69.4257 -4.0733 0.5669 -0.0398

Report data Creative Commons License
This HTML file Creative Commons License