GENERAL INFO

Title: 000144248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -504.488880569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0487 1.2753 1.5751 2.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4271 -75.5265 -77.3699 1.1947 2.9489 -1.9344

JOB |

Energies

Energy Value Units
SCF Done: -504.488791783 Eh
Zero-point correction 0.265432 Eh
Thermal correction to Energy 0.277046 Eh
Thermal correction to Enthalpy 0.277990 Eh
Thermal correction to Gibbs Free Energy 0.229807 Eh
Sum of electronic and zero-point Energies -504.223359 Eh
Sum of electronic and thermal Energies -504.211746 Eh
Sum of electronic and thermal Enthalpies -504.210802 Eh
Sum of electronic and thermal Free Energies -504.258985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0123 -1.4180 -1.4735 2.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4883 -75.9996 -76.9648 -1.2565 -2.9219 -2.1607

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