GENERAL INFO

Title: 000007561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4301
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: -540.401208443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2849 -1.7552 0.4703 2.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3751 -74.8321 -73.2980 -7.3482 0.8502 0.7234

JOB |

Energies

Energy Value Units
SCF Done: -540.401203909 Eh
Zero-point correction 0.240842 Eh
Thermal correction to Energy 0.253314 Eh
Thermal correction to Enthalpy 0.254259 Eh
Thermal correction to Gibbs Free Energy 0.201532 Eh
Sum of electronic and zero-point Energies -540.160362 Eh
Sum of electronic and thermal Energies -540.147890 Eh
Sum of electronic and thermal Enthalpies -540.146945 Eh
Sum of electronic and thermal Free Energies -540.199672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1828 1.8790 0.1494 2.2253

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8781 -76.1335 -72.8197 6.7733 2.3505 0.0639

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