GENERAL INFO

Title: 000287583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184749
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: -652.411371526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4828 1.4790 -0.6685 1.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8671 -82.2601 -84.4650 -1.0625 -2.8141 -0.4314

JOB |

Energies

Energy Value Units
SCF Done: -652.411369596 Eh
Zero-point correction 0.227437 Eh
Thermal correction to Energy 0.241638 Eh
Thermal correction to Enthalpy 0.242582 Eh
Thermal correction to Gibbs Free Energy 0.183168 Eh
Sum of electronic and zero-point Energies -652.183932 Eh
Sum of electronic and thermal Energies -652.169732 Eh
Sum of electronic and thermal Enthalpies -652.168787 Eh
Sum of electronic and thermal Free Energies -652.228201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4895 1.4793 0.6631 1.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7886 -82.1692 -84.5005 1.0073 -2.7155 0.4426

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