GENERAL INFO

Title: 000021895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14007
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: -652.371572106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4864 0.4310 0.7452 2.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8847 -81.7327 -83.6499 -4.4862 -6.4573 4.3807

JOB |

Energies

Energy Value Units
SCF Done: -652.371601510 Eh
Zero-point correction 0.228641 Eh
Thermal correction to Energy 0.242020 Eh
Thermal correction to Enthalpy 0.242964 Eh
Thermal correction to Gibbs Free Energy 0.186681 Eh
Sum of electronic and zero-point Energies -652.142961 Eh
Sum of electronic and thermal Energies -652.129582 Eh
Sum of electronic and thermal Enthalpies -652.128638 Eh
Sum of electronic and thermal Free Energies -652.184920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5341 0.2746 0.6522 2.6310

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9029 -82.5763 -83.8104 -3.3167 -5.6589 3.9757

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