GENERAL INFO

Title: 000240227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152624
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: -695.007457399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2760 -0.6372 0.9025 2.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7539 -93.1942 -98.8969 -1.3598 0.3823 -1.1378

JOB |

Energies

Energy Value Units
SCF Done: -695.007448731 Eh
Zero-point correction 0.306467 Eh
Thermal correction to Energy 0.322285 Eh
Thermal correction to Enthalpy 0.323229 Eh
Thermal correction to Gibbs Free Energy 0.264571 Eh
Sum of electronic and zero-point Energies -694.700982 Eh
Sum of electronic and thermal Energies -694.685164 Eh
Sum of electronic and thermal Enthalpies -694.684220 Eh
Sum of electronic and thermal Free Energies -694.742877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2731 0.6451 0.9042 2.5300

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2427 -93.2372 -98.8922 -1.3663 -0.1956 1.1859

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