GENERAL INFO

Title: 000093772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 O 2
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: -501.138631034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5199 -3.2366 0.1673 5.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7820 -72.1059 -65.4794 -5.6516 -1.8772 3.2356

JOB |

Energies

Energy Value Units
SCF Done: -501.138584084 Eh
Zero-point correction 0.210136 Eh
Thermal correction to Energy 0.222050 Eh
Thermal correction to Enthalpy 0.222994 Eh
Thermal correction to Gibbs Free Energy 0.173006 Eh
Sum of electronic and zero-point Energies -500.928448 Eh
Sum of electronic and thermal Energies -500.916534 Eh
Sum of electronic and thermal Enthalpies -500.915590 Eh
Sum of electronic and thermal Free Energies -500.965578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0101 -3.8533 -0.0465 5.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8376 -74.6592 -65.0177 6.1563 -2.4556 -2.5583

Report data Creative Commons License
This HTML file Creative Commons License