GENERAL INFO

Title: 000281074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O2
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: -656.937537656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2506 -1.7739 0.3633 2.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2919 -90.9780 -85.9170 -5.1074 0.7144 3.4438

JOB |

Energies

Energy Value Units
SCF Done: -656.937548513 Eh
Zero-point correction 0.300305 Eh
Thermal correction to Energy 0.316462 Eh
Thermal correction to Enthalpy 0.317406 Eh
Thermal correction to Gibbs Free Energy 0.258919 Eh
Sum of electronic and zero-point Energies -656.637244 Eh
Sum of electronic and thermal Energies -656.621086 Eh
Sum of electronic and thermal Enthalpies -656.620142 Eh
Sum of electronic and thermal Free Energies -656.678630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1581 1.7173 0.8600 2.8890

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1452 -89.2717 -88.0960 -4.7480 -1.7933 -4.3797

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