GENERAL INFO

Title: 000201265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.613756466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5582 0.7332 1.2548 1.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1450 -70.6308 -78.8244 0.2435 -2.1236 -3.1359

JOB |

Energies

Energy Value Units
SCF Done: -541.613774069 Eh
Zero-point correction 0.263061 Eh
Thermal correction to Energy 0.275943 Eh
Thermal correction to Enthalpy 0.276887 Eh
Thermal correction to Gibbs Free Energy 0.222501 Eh
Sum of electronic and zero-point Energies -541.350713 Eh
Sum of electronic and thermal Energies -541.337831 Eh
Sum of electronic and thermal Enthalpies -541.336887 Eh
Sum of electronic and thermal Free Energies -541.391273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5403 -0.6914 -1.2858 1.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1338 -70.3858 -79.1550 -0.2504 2.0024 -2.8712

Report data Creative Commons License
This HTML file Creative Commons License