GENERAL INFO

Title: 000007392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4459
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: -466.452196536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6048 -0.0003 1.2853 3.8271

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0720 -67.3904 -68.3953 -0.0015 4.4685 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -466.452215733 Eh
Zero-point correction 0.257608 Eh
Thermal correction to Energy 0.270052 Eh
Thermal correction to Enthalpy 0.270996 Eh
Thermal correction to Gibbs Free Energy 0.218289 Eh
Sum of electronic and zero-point Energies -466.194608 Eh
Sum of electronic and thermal Energies -466.182164 Eh
Sum of electronic and thermal Enthalpies -466.181220 Eh
Sum of electronic and thermal Free Energies -466.233926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5740 0.0001 -1.3696 3.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4424 -67.3903 -68.6040 0.0004 -5.0010 0.0000

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