GENERAL INFO

Title: 000090783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.388665204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3206 -1.2514 1.3022 1.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8323 -72.8885 -73.0240 4.3274 -2.5557 3.6332

JOB |

Energies

Energy Value Units
SCF Done: -540.388695646 Eh
Zero-point correction 0.240532 Eh
Thermal correction to Energy 0.252316 Eh
Thermal correction to Enthalpy 0.253260 Eh
Thermal correction to Gibbs Free Energy 0.202507 Eh
Sum of electronic and zero-point Energies -540.148164 Eh
Sum of electronic and thermal Energies -540.136380 Eh
Sum of electronic and thermal Enthalpies -540.135435 Eh
Sum of electronic and thermal Free Energies -540.186188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2964 1.2712 -1.2889 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5201 -73.3686 -72.8492 -4.2178 2.4012 3.6374

Report data Creative Commons License
This HTML file Creative Commons License