GENERAL INFO

Title: 000182196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118331
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: -541.591544900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0014 0.0014 -4.0303 4.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9742 -77.0580 -70.5082 -7.7150 0.0019 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -541.591557911 Eh
Zero-point correction 0.258243 Eh
Thermal correction to Energy 0.273811 Eh
Thermal correction to Enthalpy 0.274755 Eh
Thermal correction to Gibbs Free Energy 0.215071 Eh
Sum of electronic and zero-point Energies -541.333315 Eh
Sum of electronic and thermal Energies -541.317747 Eh
Sum of electronic and thermal Enthalpies -541.316803 Eh
Sum of electronic and thermal Free Energies -541.376487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0007 4.0305 4.0305

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0630 -77.9690 -70.8481 8.0616 0.0001 -0.0003

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