GENERAL INFO

Title: 000074364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -463.086840138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3751 0.0533 -1.5883 1.6329

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7986 -54.0199 -65.7322 1.0280 -3.1406 0.0534

JOB |

Energies

Energy Value Units
SCF Done: -463.086825814 Eh
Zero-point correction 0.203283 Eh
Thermal correction to Energy 0.215914 Eh
Thermal correction to Enthalpy 0.216858 Eh
Thermal correction to Gibbs Free Energy 0.163310 Eh
Sum of electronic and zero-point Energies -462.883543 Eh
Sum of electronic and thermal Energies -462.870912 Eh
Sum of electronic and thermal Enthalpies -462.869968 Eh
Sum of electronic and thermal Free Energies -462.923516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2795 -0.1853 -1.5980 1.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3630 -54.3615 -65.6783 0.9716 -3.2062 -1.4447

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