GENERAL INFO

Title: 000082397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52338
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: -652.404321239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3328 0.0268 -2.4910 2.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2604 -78.0605 -80.3220 5.3915 10.1825 2.6140

JOB |

Energies

Energy Value Units
SCF Done: -652.404249027 Eh
Zero-point correction 0.227791 Eh
Thermal correction to Energy 0.241912 Eh
Thermal correction to Enthalpy 0.242856 Eh
Thermal correction to Gibbs Free Energy 0.184158 Eh
Sum of electronic and zero-point Energies -652.176458 Eh
Sum of electronic and thermal Energies -652.162337 Eh
Sum of electronic and thermal Enthalpies -652.161393 Eh
Sum of electronic and thermal Free Energies -652.220091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1112 0.2534 2.5853 2.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2492 -76.1816 -81.9532 -4.1253 9.4686 -4.1451

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