GENERAL INFO

Title: 000270488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172870
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: -652.403812953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5875 -1.3206 2.9041 3.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8089 -84.0748 -74.4222 0.2491 0.5224 -4.0858

JOB |

Energies

Energy Value Units
SCF Done: -652.403846402 Eh
Zero-point correction 0.225695 Eh
Thermal correction to Energy 0.240242 Eh
Thermal correction to Enthalpy 0.241186 Eh
Thermal correction to Gibbs Free Energy 0.183573 Eh
Sum of electronic and zero-point Energies -652.178151 Eh
Sum of electronic and thermal Energies -652.163604 Eh
Sum of electronic and thermal Enthalpies -652.162660 Eh
Sum of electronic and thermal Free Energies -652.220273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1572 3.3703 0.0273 3.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4323 -71.8434 -85.5027 -0.7097 -0.0332 -0.1272

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