GENERAL INFO

Title: 000110856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -766.735523791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7601 -0.3701 0.3210 4.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0010 -76.3665 -98.7025 5.8673 -8.6403 0.1136

JOB |

Energies

Energy Value Units
SCF Done: -766.735447263 Eh
Zero-point correction 0.258275 Eh
Thermal correction to Energy 0.274846 Eh
Thermal correction to Enthalpy 0.275790 Eh
Thermal correction to Gibbs Free Energy 0.212126 Eh
Sum of electronic and zero-point Energies -766.477172 Eh
Sum of electronic and thermal Energies -766.460602 Eh
Sum of electronic and thermal Enthalpies -766.459657 Eh
Sum of electronic and thermal Free Energies -766.523321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5698 1.3390 -0.4658 4.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6776 -75.3207 -98.3182 0.8088 7.4488 -1.2535

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