GENERAL INFO

Title: cp7
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6O2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -344.442268996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.8196 0.0000 0.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5952 -50.4613 -41.0136 0.0000 0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -344.442268996 Eh
Zero-point correction 0.100107 Eh
Thermal correction to Energy 0.108137 Eh
Thermal correction to Enthalpy 0.109081 Eh
Thermal correction to Gibbs Free Energy 0.067264 Eh
Sum of electronic and zero-point Energies -344.342162 Eh
Sum of electronic and thermal Energies -344.334132 Eh
Sum of electronic and thermal Enthalpies -344.333188 Eh
Sum of electronic and thermal Free Energies -344.375005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.8196 0.0000 0.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5952 -50.4613 -41.0136 0.0000 0.0008 -0.0003

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