GENERAL INFO

Title: 000100328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -465.267859429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4058 -1.2411 1.2954 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4062 -66.7739 -66.3994 -5.2247 4.4315 0.6811

JOB |

Energies

Energy Value Units
SCF Done: -465.267891342 Eh
Zero-point correction 0.239642 Eh
Thermal correction to Energy 0.249592 Eh
Thermal correction to Enthalpy 0.250537 Eh
Thermal correction to Gibbs Free Energy 0.204581 Eh
Sum of electronic and zero-point Energies -465.028249 Eh
Sum of electronic and thermal Energies -465.018299 Eh
Sum of electronic and thermal Enthalpies -465.017355 Eh
Sum of electronic and thermal Free Energies -465.063311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3918 1.2857 1.2887 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6354 -66.9431 -66.3669 -5.5332 -4.4402 -0.7356

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