GENERAL INFO

Title: 000289265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183521
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: -518.172465968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9858 0.4062 -0.8526 6.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5645 -63.8935 -73.0042 6.8080 -1.5514 1.7252

JOB |

Energies

Energy Value Units
SCF Done: -518.172462705 Eh
Zero-point correction 0.211643 Eh
Thermal correction to Energy 0.221744 Eh
Thermal correction to Enthalpy 0.222688 Eh
Thermal correction to Gibbs Free Energy 0.176319 Eh
Sum of electronic and zero-point Energies -517.960820 Eh
Sum of electronic and thermal Energies -517.950719 Eh
Sum of electronic and thermal Enthalpies -517.949774 Eh
Sum of electronic and thermal Free Energies -517.996144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9923 0.3150 0.8452 6.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9164 -63.6763 -72.9774 -6.2645 -1.5671 -1.6820

Report data Creative Commons License
This HTML file Creative Commons License