GENERAL INFO

Title: 000030248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -618.903172415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1257 1.1221 1.4981 1.8760

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3567 -86.2480 -86.3128 3.6566 4.8481 -7.4725

JOB |

Energies

Energy Value Units
SCF Done: -618.903122640 Eh
Zero-point correction 0.294573 Eh
Thermal correction to Energy 0.309727 Eh
Thermal correction to Enthalpy 0.310671 Eh
Thermal correction to Gibbs Free Energy 0.251601 Eh
Sum of electronic and zero-point Energies -618.608550 Eh
Sum of electronic and thermal Energies -618.593396 Eh
Sum of electronic and thermal Enthalpies -618.592452 Eh
Sum of electronic and thermal Free Energies -618.651522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1526 1.0288 1.5612 1.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3040 -84.6692 -88.1789 2.3667 6.1974 -6.9097

Report data Creative Commons License
This HTML file Creative Commons License