GENERAL INFO

Title: 000081258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50112
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: -652.406303996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9255 2.9009 0.0969 3.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2584 -81.1258 -84.7214 12.9130 0.7725 0.0657

JOB |

Energies

Energy Value Units
SCF Done: -652.406305198 Eh
Zero-point correction 0.225745 Eh
Thermal correction to Energy 0.240041 Eh
Thermal correction to Enthalpy 0.240985 Eh
Thermal correction to Gibbs Free Energy 0.181431 Eh
Sum of electronic and zero-point Energies -652.180560 Eh
Sum of electronic and thermal Energies -652.166264 Eh
Sum of electronic and thermal Enthalpies -652.165320 Eh
Sum of electronic and thermal Free Energies -652.224874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9157 -2.9056 -0.0094 3.0465

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9296 -81.3924 -84.7281 -12.5691 -0.1120 -0.0550

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