GENERAL INFO

Title: LO-cis
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/327
Program: Gaussian 09 EM64L-G09RevD.01
Author: González Fabra, Joan
Formula: C 10 H 16 O 1
Calculation type: Geometry optimization Minimum
Method(s): RB97D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -465.706702818 Eh

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6843 -0.5510 1.2572 1.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2454 -66.7842 -60.1175 -0.3269 1.2505 -4.2454

JOB |

Energies

Energy Value Units
SCF Done: -465.706702818 Eh
Zero-point correction 0.234636 Eh
Thermal correction to Energy 0.246151 Eh
Thermal correction to Enthalpy 0.247095 Eh
Thermal correction to Gibbs Free Energy 0.197380 Eh
Sum of electronic and zero-point Energies -465.472067 Eh
Sum of electronic and thermal Energies -465.460552 Eh
Sum of electronic and thermal Enthalpies -465.459608 Eh
Sum of electronic and thermal Free Energies -465.509323 Eh

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6959 -0.5488 1.2804 1.5572

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2747 -66.9077 -60.0267 -0.3552 1.3002 -4.2767

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