GENERAL INFO

Title: 000287202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185022
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: -694.992051006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 0.7674 -1.2122 1.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3402 -94.4705 -100.9404 1.2275 -4.1145 3.0479

JOB |

Energies

Energy Value Units
SCF Done: -694.992003929 Eh
Zero-point correction 0.309432 Eh
Thermal correction to Energy 0.324544 Eh
Thermal correction to Enthalpy 0.325488 Eh
Thermal correction to Gibbs Free Energy 0.267257 Eh
Sum of electronic and zero-point Energies -694.682572 Eh
Sum of electronic and thermal Energies -694.667460 Eh
Sum of electronic and thermal Enthalpies -694.666516 Eh
Sum of electronic and thermal Free Energies -694.724747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3236 0.8132 1.1856 1.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2598 -94.6613 -100.9237 -1.3474 -3.9931 -3.3110

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