GENERAL INFO

Title: 000233270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138857
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: -652.423558601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1297 -2.5854 1.6038 3.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2676 -78.8422 -83.8236 3.3018 -4.0705 1.5858

JOB |

Energies

Energy Value Units
SCF Done: -652.423552052 Eh
Zero-point correction 0.226990 Eh
Thermal correction to Energy 0.241316 Eh
Thermal correction to Enthalpy 0.242260 Eh
Thermal correction to Gibbs Free Energy 0.184150 Eh
Sum of electronic and zero-point Energies -652.196562 Eh
Sum of electronic and thermal Energies -652.182236 Eh
Sum of electronic and thermal Enthalpies -652.181292 Eh
Sum of electronic and thermal Free Energies -652.239402 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3116 -2.3833 1.8701 3.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8712 -78.2572 -84.1016 3.0343 -4.7590 0.8402

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