GENERAL INFO

Title: 000176634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105724
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: -540.402736983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1912 5.0159 -0.9691 5.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2290 -80.5179 -72.8285 -1.1703 -0.1980 2.5688

JOB |

Energies

Energy Value Units
SCF Done: -540.402737519 Eh
Zero-point correction 0.238119 Eh
Thermal correction to Energy 0.251380 Eh
Thermal correction to Enthalpy 0.252324 Eh
Thermal correction to Gibbs Free Energy 0.199474 Eh
Sum of electronic and zero-point Energies -540.164619 Eh
Sum of electronic and thermal Energies -540.151357 Eh
Sum of electronic and thermal Enthalpies -540.150413 Eh
Sum of electronic and thermal Free Energies -540.203263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1608 -5.0674 -0.7005 5.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2217 -82.0100 -72.1216 1.0986 0.4967 -0.5774

Report data Creative Commons License
This HTML file Creative Commons License