GENERAL INFO

Title: 000079735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 4
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: -727.525914544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1979 -0.7854 0.0020 0.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4605 -73.4223 -90.1179 21.5264 0.0119 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -727.525911887 Eh
Zero-point correction 0.229824 Eh
Thermal correction to Energy 0.245803 Eh
Thermal correction to Enthalpy 0.246748 Eh
Thermal correction to Gibbs Free Energy 0.186295 Eh
Sum of electronic and zero-point Energies -727.296088 Eh
Sum of electronic and thermal Energies -727.280109 Eh
Sum of electronic and thermal Enthalpies -727.279164 Eh
Sum of electronic and thermal Free Energies -727.339617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1720 0.7914 0.0027 0.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9959 -74.8696 -90.1181 22.0955 0.0039 -0.0078

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