GENERAL INFO

Title: 000247479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O
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: -464.059623832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7833 1.5983 -0.5542 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7590 -64.3252 -69.8792 9.7792 -4.8276 1.4627

JOB |

Energies

Energy Value Units
SCF Done: -464.059630010 Eh
Zero-point correction 0.212850 Eh
Thermal correction to Energy 0.224831 Eh
Thermal correction to Enthalpy 0.225775 Eh
Thermal correction to Gibbs Free Energy 0.174282 Eh
Sum of electronic and zero-point Energies -463.846780 Eh
Sum of electronic and thermal Energies -463.834799 Eh
Sum of electronic and thermal Enthalpies -463.833855 Eh
Sum of electronic and thermal Free Energies -463.885348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7280 1.6363 0.5172 1.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9395 -65.0169 -69.7623 -9.7485 -4.5220 -1.6658

Report data Creative Commons License
This HTML file Creative Commons License