GENERAL INFO

Title: 000145184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -845.231850539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0821 0.1099 -0.3650 1.1472

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9038 -81.9907 -112.0270 2.0837 1.5262 4.1206

JOB |

Energies

Energy Value Units
SCF Done: -845.231840856 Eh
Zero-point correction 0.317502 Eh
Thermal correction to Energy 0.335012 Eh
Thermal correction to Enthalpy 0.335956 Eh
Thermal correction to Gibbs Free Energy 0.271496 Eh
Sum of electronic and zero-point Energies -844.914339 Eh
Sum of electronic and thermal Energies -844.896829 Eh
Sum of electronic and thermal Enthalpies -844.895884 Eh
Sum of electronic and thermal Free Energies -844.960345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0857 -0.0810 -0.3621 1.1474

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1261 -82.1850 -111.9479 2.5576 -1.7380 -4.2930

Report data Creative Commons License
This HTML file Creative Commons License