GENERAL INFO

Title: 000299374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O4
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: -728.770005778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3492 1.6859 -3.2867 6.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3381 -85.3612 -89.7731 -6.7031 9.9252 1.5451

JOB |

Energies

Energy Value Units
SCF Done: -728.769976849 Eh
Zero-point correction 0.256967 Eh
Thermal correction to Energy 0.271080 Eh
Thermal correction to Enthalpy 0.272024 Eh
Thermal correction to Gibbs Free Energy 0.215988 Eh
Sum of electronic and zero-point Energies -728.513010 Eh
Sum of electronic and thermal Energies -728.498897 Eh
Sum of electronic and thermal Enthalpies -728.497953 Eh
Sum of electronic and thermal Free Energies -728.553988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4386 1.6009 -3.1805 6.5005

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8132 -85.0215 -89.5639 -6.5741 9.9140 1.3442

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