GENERAL INFO

Title: 000077528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -653.555736081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6759 -0.5814 1.9442 2.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1724 -78.3418 -86.6367 11.6847 -5.7863 1.9268

JOB |

Energies

Energy Value Units
SCF Done: -653.555736437 Eh
Zero-point correction 0.248573 Eh
Thermal correction to Energy 0.264098 Eh
Thermal correction to Enthalpy 0.265042 Eh
Thermal correction to Gibbs Free Energy 0.204538 Eh
Sum of electronic and zero-point Energies -653.307163 Eh
Sum of electronic and thermal Energies -653.291638 Eh
Sum of electronic and thermal Enthalpies -653.290694 Eh
Sum of electronic and thermal Free Energies -653.351199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6393 -0.6033 1.9498 2.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7742 -77.6058 -87.1390 12.3778 -5.0466 2.2580

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