GENERAL INFO

Title: 000240224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152627
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: -695.010927869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9021 -2.2838 0.0005 2.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0909 -97.9694 -94.8067 -2.5142 -0.0074 -0.0024

JOB |

Energies

Energy Value Units
SCF Done: -695.010905435 Eh
Zero-point correction 0.306711 Eh
Thermal correction to Energy 0.323206 Eh
Thermal correction to Enthalpy 0.324150 Eh
Thermal correction to Gibbs Free Energy 0.262748 Eh
Sum of electronic and zero-point Energies -694.704195 Eh
Sum of electronic and thermal Energies -694.687699 Eh
Sum of electronic and thermal Enthalpies -694.686755 Eh
Sum of electronic and thermal Free Energies -694.748157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9508 -2.2635 -0.0016 2.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9827 -97.9037 -94.8072 2.4511 -0.0069 0.0005

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