GENERAL INFO

Title: 000062838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -542.810108541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4434 1.4954 -0.0420 1.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0488 -82.2713 -75.2776 -4.7510 0.1110 0.1568

JOB |

Energies

Energy Value Units
SCF Done: -542.810119525 Eh
Zero-point correction 0.282046 Eh
Thermal correction to Energy 0.297505 Eh
Thermal correction to Enthalpy 0.298449 Eh
Thermal correction to Gibbs Free Energy 0.237541 Eh
Sum of electronic and zero-point Energies -542.528073 Eh
Sum of electronic and thermal Energies -542.512614 Eh
Sum of electronic and thermal Enthalpies -542.511670 Eh
Sum of electronic and thermal Free Energies -542.572579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4287 -1.5003 0.0003 1.5603

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0151 -82.3728 -75.2743 -4.7627 0.0332 0.0440

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