GENERAL INFO

Title: 000073914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42943
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: -651.228516058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9205 -4.3568 0.0001 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4321 -87.2755 -83.3581 5.8518 0.2396 -0.2619

JOB |

Energies

Energy Value Units
SCF Done: -651.228516869 Eh
Zero-point correction 0.204779 Eh
Thermal correction to Energy 0.217535 Eh
Thermal correction to Enthalpy 0.218479 Eh
Thermal correction to Gibbs Free Energy 0.163332 Eh
Sum of electronic and zero-point Energies -651.023738 Eh
Sum of electronic and thermal Energies -651.010982 Eh
Sum of electronic and thermal Enthalpies -651.010038 Eh
Sum of electronic and thermal Free Energies -651.065185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9049 -4.3636 0.0149 4.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6814 -87.4721 -83.3591 -4.9976 0.2793 0.2415

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