GENERAL INFO

Title: 000226647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143842
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: -652.360040426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6359 0.6808 0.4390 2.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0953 -78.1179 -84.0506 -2.9181 -3.8881 -2.8647

JOB |

Energies

Energy Value Units
SCF Done: -652.360013415 Eh
Zero-point correction 0.227014 Eh
Thermal correction to Energy 0.241232 Eh
Thermal correction to Enthalpy 0.242176 Eh
Thermal correction to Gibbs Free Energy 0.186135 Eh
Sum of electronic and zero-point Energies -652.132999 Eh
Sum of electronic and thermal Energies -652.118781 Eh
Sum of electronic and thermal Enthalpies -652.117837 Eh
Sum of electronic and thermal Free Energies -652.173878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6202 0.7437 0.4324 2.7578

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8592 -78.3895 -83.9006 -2.8121 -3.6865 -3.1661

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