GENERAL INFO

Title: 000238299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO
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: -478.886930128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9027 -1.8428 -2.5131 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1608 -66.4966 -63.6945 8.0488 -0.3950 3.1882

JOB |

Energies

Energy Value Units
SCF Done: -478.886907382 Eh
Zero-point correction 0.178819 Eh
Thermal correction to Energy 0.189635 Eh
Thermal correction to Enthalpy 0.190580 Eh
Thermal correction to Gibbs Free Energy 0.140085 Eh
Sum of electronic and zero-point Energies -478.708089 Eh
Sum of electronic and thermal Energies -478.697272 Eh
Sum of electronic and thermal Enthalpies -478.696328 Eh
Sum of electronic and thermal Free Energies -478.746822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8159 -2.6326 1.7618 3.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6201 -62.6400 -65.1888 -6.0406 -2.3279 -2.2496

Report data Creative Commons License
This HTML file Creative Commons License