GENERAL INFO

Title: 000077640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58618
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: -651.201037422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2559 1.8409 0.1826 2.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2009 -85.3543 -85.2260 4.5303 4.8631 -4.7275

JOB |

Energies

Energy Value Units
SCF Done: -651.201047787 Eh
Zero-point correction 0.203784 Eh
Thermal correction to Energy 0.217686 Eh
Thermal correction to Enthalpy 0.218630 Eh
Thermal correction to Gibbs Free Energy 0.162085 Eh
Sum of electronic and zero-point Energies -650.997264 Eh
Sum of electronic and thermal Energies -650.983362 Eh
Sum of electronic and thermal Enthalpies -650.982418 Eh
Sum of electronic and thermal Free Energies -651.038963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0534 -1.7999 1.0280 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9337 -89.6671 -81.8007 -7.0846 -0.7711 -1.9925

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