GENERAL INFO

Title: 000214613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO
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: -480.076053931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7584 0.0083 0.9192 1.1917

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5921 -66.4818 -68.5376 5.5950 -3.4485 -2.1145

JOB |

Energies

Energy Value Units
SCF Done: -480.076027762 Eh
Zero-point correction 0.201951 Eh
Thermal correction to Energy 0.213328 Eh
Thermal correction to Enthalpy 0.214273 Eh
Thermal correction to Gibbs Free Energy 0.163495 Eh
Sum of electronic and zero-point Energies -479.874077 Eh
Sum of electronic and thermal Energies -479.862699 Eh
Sum of electronic and thermal Enthalpies -479.861755 Eh
Sum of electronic and thermal Free Energies -479.912533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7498 0.0584 -0.9243 1.1916

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4933 -66.1489 -68.8068 -5.8956 3.2868 -2.0604

Report data Creative Commons License
This HTML file Creative Commons License