GENERAL INFO

Title: 000088603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56392
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: -727.534987022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9179 0.8192 3.3138 3.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7562 -86.5976 -90.0879 -11.8489 12.8829 2.4770

JOB |

Energies

Energy Value Units
SCF Done: -727.534963651 Eh
Zero-point correction 0.231920 Eh
Thermal correction to Energy 0.247108 Eh
Thermal correction to Enthalpy 0.248053 Eh
Thermal correction to Gibbs Free Energy 0.185683 Eh
Sum of electronic and zero-point Energies -727.303044 Eh
Sum of electronic and thermal Energies -727.287855 Eh
Sum of electronic and thermal Enthalpies -727.286911 Eh
Sum of electronic and thermal Free Energies -727.349280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9316 -1.2418 -3.1760 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1151 -85.6510 -90.1901 10.4539 -13.4305 1.3957

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