GENERAL INFO

Title: 000061284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 1
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: -466.424778026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8845 -1.2160 -0.8485 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8045 -65.7593 -70.3928 -4.4515 -3.9754 0.7770

JOB |

Energies

Energy Value Units
SCF Done: -466.424764489 Eh
Zero-point correction 0.256425 Eh
Thermal correction to Energy 0.269475 Eh
Thermal correction to Enthalpy 0.270419 Eh
Thermal correction to Gibbs Free Energy 0.218028 Eh
Sum of electronic and zero-point Energies -466.168340 Eh
Sum of electronic and thermal Energies -466.155289 Eh
Sum of electronic and thermal Enthalpies -466.154345 Eh
Sum of electronic and thermal Free Energies -466.206736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8667 -1.2500 -0.8390 2.3981

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4313 -65.9095 -70.5384 -4.6784 -3.9312 0.5159

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