GENERAL INFO

Title: 000107557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84935
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: -651.150684294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9000 -1.4631 -0.9833 6.1577

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1828 -73.9251 -84.5616 -13.5402 -8.4253 -2.5001

JOB |

Energies

Energy Value Units
SCF Done: -651.150656137 Eh
Zero-point correction 0.202431 Eh
Thermal correction to Energy 0.216845 Eh
Thermal correction to Enthalpy 0.217789 Eh
Thermal correction to Gibbs Free Energy 0.160491 Eh
Sum of electronic and zero-point Energies -650.948225 Eh
Sum of electronic and thermal Energies -650.933811 Eh
Sum of electronic and thermal Enthalpies -650.932867 Eh
Sum of electronic and thermal Free Energies -650.990166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8409 -1.8557 -0.5993 6.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6776 -76.0270 -83.3915 -15.8962 -5.8650 -3.2037

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