GENERAL INFO

Title: 000075019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49398
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: -727.534323160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4510 -2.0274 0.0134 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3305 -79.9008 -95.3233 4.8506 10.5237 -1.3608

JOB |

Energies

Energy Value Units
SCF Done: -727.534325642 Eh
Zero-point correction 0.230135 Eh
Thermal correction to Energy 0.246073 Eh
Thermal correction to Enthalpy 0.247017 Eh
Thermal correction to Gibbs Free Energy 0.183683 Eh
Sum of electronic and zero-point Energies -727.304191 Eh
Sum of electronic and thermal Energies -727.288253 Eh
Sum of electronic and thermal Enthalpies -727.287309 Eh
Sum of electronic and thermal Free Energies -727.350643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4155 -2.0508 0.2792 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6860 -80.0638 -95.4533 6.0093 9.3630 -2.9154

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