GENERAL INFO

Title: 000239427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14O2
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: -539.178479846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 0.8637 1.8785 2.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7887 -70.1616 -74.6918 3.6934 -2.2173 -3.2205

JOB |

Energies

Energy Value Units
SCF Done: -539.178535339 Eh
Zero-point correction 0.218909 Eh
Thermal correction to Energy 0.229324 Eh
Thermal correction to Enthalpy 0.230268 Eh
Thermal correction to Gibbs Free Energy 0.182138 Eh
Sum of electronic and zero-point Energies -538.959626 Eh
Sum of electronic and thermal Energies -538.949211 Eh
Sum of electronic and thermal Enthalpies -538.948267 Eh
Sum of electronic and thermal Free Energies -538.996397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1909 1.9196 0.7475 2.0689

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9615 -75.5158 -70.0198 0.3689 -4.0003 -1.9537

Report data Creative Commons License
This HTML file Creative Commons License