GENERAL INFO

Title: 000236100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O2
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: -695.034096711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1482 -1.2419 -1.0471 1.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3698 -98.3717 -96.9360 0.1545 -1.9414 1.3891

JOB |

Energies

Energy Value Units
SCF Done: -695.034114970 Eh
Zero-point correction 0.305949 Eh
Thermal correction to Energy 0.323363 Eh
Thermal correction to Enthalpy 0.324308 Eh
Thermal correction to Gibbs Free Energy 0.258566 Eh
Sum of electronic and zero-point Energies -694.728166 Eh
Sum of electronic and thermal Energies -694.710751 Eh
Sum of electronic and thermal Enthalpies -694.709807 Eh
Sum of electronic and thermal Free Energies -694.775549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2145 -1.4280 0.7578 1.6308

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9638 -97.6057 -97.5535 -1.3923 -3.1795 -0.9127

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