GENERAL INFO

Title: 000221905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130390
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: -652.413683589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2001 2.9234 0.0389 3.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4074 -85.2966 -84.8035 1.7122 -0.7094 -0.4509

JOB |

Energies

Energy Value Units
SCF Done: -652.413675527 Eh
Zero-point correction 0.226862 Eh
Thermal correction to Energy 0.241431 Eh
Thermal correction to Enthalpy 0.242375 Eh
Thermal correction to Gibbs Free Energy 0.183663 Eh
Sum of electronic and zero-point Energies -652.186813 Eh
Sum of electronic and thermal Energies -652.172245 Eh
Sum of electronic and thermal Enthalpies -652.171301 Eh
Sum of electronic and thermal Free Energies -652.230013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 2.9452 0.0058 3.1604

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3995 -85.1556 -84.8021 2.3727 0.0164 -0.0312

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