GENERAL INFO

Title: 000222086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3
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: -652.376032450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9069 -4.2587 -1.3572 5.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1582 -73.6787 -84.4831 -2.9182 3.2188 -2.4688

JOB |

Energies

Energy Value Units
SCF Done: -652.376020834 Eh
Zero-point correction 0.224970 Eh
Thermal correction to Energy 0.240089 Eh
Thermal correction to Enthalpy 0.241033 Eh
Thermal correction to Gibbs Free Energy 0.182602 Eh
Sum of electronic and zero-point Energies -652.151050 Eh
Sum of electronic and thermal Energies -652.135932 Eh
Sum of electronic and thermal Enthalpies -652.134988 Eh
Sum of electronic and thermal Free Energies -652.193419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8117 -4.2685 1.5788 5.9365

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6089 -73.4544 -84.7098 3.0241 2.7914 2.8266

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