GENERAL INFO

Title: 000093946
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -579.636331066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8706 -0.3904 -1.3311 1.6377

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5616 -77.9699 -85.2811 2.2920 3.8928 -0.3390

JOB |

Energies

Energy Value Units
SCF Done: -579.636239852 Eh
Zero-point correction 0.268537 Eh
Thermal correction to Energy 0.281981 Eh
Thermal correction to Enthalpy 0.282925 Eh
Thermal correction to Gibbs Free Energy 0.228802 Eh
Sum of electronic and zero-point Energies -579.367702 Eh
Sum of electronic and thermal Energies -579.354259 Eh
Sum of electronic and thermal Enthalpies -579.353314 Eh
Sum of electronic and thermal Free Energies -579.407438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9598 -0.2382 1.3058 1.6380

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0483 -78.2927 -84.4953 -1.4544 4.9131 -0.6304

Report data Creative Commons License
This HTML file Creative Commons License