GENERAL INFO

Title: 000079023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51709
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: -540.403282513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4749 3.5384 -0.0818 3.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9424 -75.2332 -73.3126 2.8039 -0.0548 0.8209

JOB |

Energies

Energy Value Units
SCF Done: -540.403281941 Eh
Zero-point correction 0.238997 Eh
Thermal correction to Energy 0.252156 Eh
Thermal correction to Enthalpy 0.253100 Eh
Thermal correction to Gibbs Free Energy 0.200014 Eh
Sum of electronic and zero-point Energies -540.164284 Eh
Sum of electronic and thermal Energies -540.151126 Eh
Sum of electronic and thermal Enthalpies -540.150182 Eh
Sum of electronic and thermal Free Energies -540.203268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4300 -3.5443 -0.0679 3.5710

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9039 -75.6615 -73.2490 -2.9447 -0.0755 0.7338

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