GENERAL INFO

Title: 000141190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 O 3
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: -651.218893514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5170 -1.6849 0.0111 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5699 -88.3994 -82.9624 -3.4478 0.0352 0.0217

JOB |

Energies

Energy Value Units
SCF Done: -651.218893300 Eh
Zero-point correction 0.204351 Eh
Thermal correction to Energy 0.217437 Eh
Thermal correction to Enthalpy 0.218381 Eh
Thermal correction to Gibbs Free Energy 0.162952 Eh
Sum of electronic and zero-point Energies -651.014542 Eh
Sum of electronic and thermal Energies -651.001456 Eh
Sum of electronic and thermal Enthalpies -651.000512 Eh
Sum of electronic and thermal Free Energies -651.055941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5203 -1.6840 0.0038 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3465 -88.4325 -82.9624 -3.7222 0.0018 -0.0015

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