GENERAL INFO

Title: 000087519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55828
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: -541.503518910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 -1.7995 0.5475 2.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4573 -70.3569 -72.1120 1.9044 -2.1306 -3.2345

JOB |

Energies

Energy Value Units
SCF Done: -541.503519948 Eh
Zero-point correction 0.258089 Eh
Thermal correction to Energy 0.274088 Eh
Thermal correction to Enthalpy 0.275032 Eh
Thermal correction to Gibbs Free Energy 0.211777 Eh
Sum of electronic and zero-point Energies -541.245431 Eh
Sum of electronic and thermal Energies -541.229432 Eh
Sum of electronic and thermal Enthalpies -541.228488 Eh
Sum of electronic and thermal Free Energies -541.291743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0117 1.7333 0.6695 2.1157

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4577 -70.9613 -71.5515 1.4999 2.4004 3.3936

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