GENERAL INFO

Title: 000167601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103362
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: -541.562234616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5907 3.3726 -0.2439 4.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4476 -77.1710 -72.2217 12.9784 -1.3230 0.5625

JOB |

Energies

Energy Value Units
SCF Done: -541.562242634 Eh
Zero-point correction 0.258687 Eh
Thermal correction to Energy 0.274010 Eh
Thermal correction to Enthalpy 0.274954 Eh
Thermal correction to Gibbs Free Energy 0.213820 Eh
Sum of electronic and zero-point Energies -541.303556 Eh
Sum of electronic and thermal Energies -541.288232 Eh
Sum of electronic and thermal Enthalpies -541.287288 Eh
Sum of electronic and thermal Free Energies -541.348423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5636 -3.4099 0.0201 4.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6010 -77.5305 -72.1637 -13.9544 0.0902 0.0113

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