GENERAL INFO

Title: 000226127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134092
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: -652.422027197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9248 0.4636 0.0332 1.0350

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6445 -84.9736 -84.0355 6.2413 1.6654 2.8836

JOB |

Energies

Energy Value Units
SCF Done: -652.422001703 Eh
Zero-point correction 0.226543 Eh
Thermal correction to Energy 0.240658 Eh
Thermal correction to Enthalpy 0.241603 Eh
Thermal correction to Gibbs Free Energy 0.185669 Eh
Sum of electronic and zero-point Energies -652.195459 Eh
Sum of electronic and thermal Energies -652.181343 Eh
Sum of electronic and thermal Enthalpies -652.180399 Eh
Sum of electronic and thermal Free Energies -652.236332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8932 0.5177 -0.0723 1.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6078 -85.6906 -84.1157 -5.5812 1.4565 -2.5620

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