GENERAL INFO

Title: 000069707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49786
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: -541.586241087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8946 -1.6902 0.8903 2.1095

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1566 -75.0547 -75.9902 0.8240 -0.3519 -0.9593

JOB |

Energies

Energy Value Units
SCF Done: -541.586319537 Eh
Zero-point correction 0.264219 Eh
Thermal correction to Energy 0.276291 Eh
Thermal correction to Enthalpy 0.277236 Eh
Thermal correction to Gibbs Free Energy 0.226862 Eh
Sum of electronic and zero-point Energies -541.322101 Eh
Sum of electronic and thermal Energies -541.310028 Eh
Sum of electronic and thermal Enthalpies -541.309084 Eh
Sum of electronic and thermal Free Energies -541.359457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8981 -1.8710 0.3799 2.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2162 -74.6696 -76.3961 0.8088 -0.1048 -0.6366

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