GENERAL INFO

Title: 000090232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -652.416615469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8938 -3.6676 0.0521 4.1281

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2981 -81.4483 -84.7566 1.6998 0.7617 -0.2402

JOB |

Energies

Energy Value Units
SCF Done: -652.416611155 Eh
Zero-point correction 0.226966 Eh
Thermal correction to Energy 0.241523 Eh
Thermal correction to Enthalpy 0.242467 Eh
Thermal correction to Gibbs Free Energy 0.184054 Eh
Sum of electronic and zero-point Energies -652.189645 Eh
Sum of electronic and thermal Energies -652.175088 Eh
Sum of electronic and thermal Enthalpies -652.174144 Eh
Sum of electronic and thermal Free Energies -652.232557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8731 -3.6786 -0.0015 4.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1847 -82.1058 -84.7839 -1.6948 0.0143 0.0292

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