GENERAL INFO

Title: 000020755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.374000039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6738 1.5125 -0.7897 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1684 -70.2031 -75.2678 -0.4437 0.4379 1.5668

JOB |

Energies

Energy Value Units
SCF Done: -540.374020190 Eh
Zero-point correction 0.236028 Eh
Thermal correction to Energy 0.250479 Eh
Thermal correction to Enthalpy 0.251423 Eh
Thermal correction to Gibbs Free Energy 0.194651 Eh
Sum of electronic and zero-point Energies -540.137992 Eh
Sum of electronic and thermal Energies -540.123542 Eh
Sum of electronic and thermal Enthalpies -540.122597 Eh
Sum of electronic and thermal Free Energies -540.179369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5248 1.4755 -0.9552 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3667 -69.8920 -75.5131 -0.4494 0.7108 0.9940

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