GENERAL INFO

Title: 000263363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO
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: -518.172985155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8195 -0.0188 3.7511 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3521 -67.1391 -77.5973 0.0639 -17.1224 -0.0345

JOB |

Energies

Energy Value Units
SCF Done: -518.172990904 Eh
Zero-point correction 0.208565 Eh
Thermal correction to Energy 0.218739 Eh
Thermal correction to Enthalpy 0.219684 Eh
Thermal correction to Gibbs Free Energy 0.171841 Eh
Sum of electronic and zero-point Energies -517.964426 Eh
Sum of electronic and thermal Energies -517.954252 Eh
Sum of electronic and thermal Enthalpies -517.953307 Eh
Sum of electronic and thermal Free Energies -518.001150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8799 0.3297 -3.7066 4.1691

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4310 -67.2064 -78.2329 -1.4143 15.9997 0.8659

Report data Creative Commons License
This HTML file Creative Commons License