GENERAL INFO

Title: 000155077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96299
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: -541.544121785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7629 1.8482 1.1766 2.8122

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7019 -74.1446 -77.4347 1.1856 -1.5428 -1.2961

JOB |

Energies

Energy Value Units
SCF Done: -541.544165735 Eh
Zero-point correction 0.257411 Eh
Thermal correction to Energy 0.272660 Eh
Thermal correction to Enthalpy 0.273604 Eh
Thermal correction to Gibbs Free Energy 0.215087 Eh
Sum of electronic and zero-point Energies -541.286755 Eh
Sum of electronic and thermal Energies -541.271506 Eh
Sum of electronic and thermal Enthalpies -541.270562 Eh
Sum of electronic and thermal Free Energies -541.329079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6739 2.2491 0.2169 2.8121

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6244 -75.9122 -75.8746 -0.0313 -1.7016 -2.0807

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