GENERAL INFO

Title: 000232236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O2
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: -577.242928691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2948 1.6223 -0.0433 1.6494

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6675 -74.0596 -77.2286 3.0865 -0.4220 -1.2129

JOB |

Energies

Energy Value Units
SCF Done: -577.242935208 Eh
Zero-point correction 0.224419 Eh
Thermal correction to Energy 0.235739 Eh
Thermal correction to Enthalpy 0.236683 Eh
Thermal correction to Gibbs Free Energy 0.186854 Eh
Sum of electronic and zero-point Energies -577.018516 Eh
Sum of electronic and thermal Energies -577.007197 Eh
Sum of electronic and thermal Enthalpies -577.006252 Eh
Sum of electronic and thermal Free Energies -577.056081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4767 -1.5123 0.4572 1.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2346 -74.0922 -76.3017 -2.7913 1.0660 -2.1196

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