GENERAL INFO

Title: 000102914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.856253469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7509 -4.4984 -0.3764 5.2862

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6336 -84.7690 -78.7250 18.1685 1.1419 -0.3663

JOB |

Energies

Energy Value Units
SCF Done: -580.856236471 Eh
Zero-point correction 0.290700 Eh
Thermal correction to Energy 0.305873 Eh
Thermal correction to Enthalpy 0.306817 Eh
Thermal correction to Gibbs Free Energy 0.246160 Eh
Sum of electronic and zero-point Energies -580.565536 Eh
Sum of electronic and thermal Energies -580.550363 Eh
Sum of electronic and thermal Enthalpies -580.549419 Eh
Sum of electronic and thermal Free Energies -580.610077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6984 -4.5128 0.5461 5.2863

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0574 -85.2540 -78.8083 -19.0022 2.0343 0.8364

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