GENERAL INFO

Title: 000188527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -844.129812711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4049 3.2120 0.0948 4.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4800 -110.8965 -109.7237 2.7395 -2.8568 1.7786

JOB |

Energies

Energy Value Units
SCF Done: -844.129790928 Eh
Zero-point correction 0.291286 Eh
Thermal correction to Energy 0.310358 Eh
Thermal correction to Enthalpy 0.311303 Eh
Thermal correction to Gibbs Free Energy 0.241760 Eh
Sum of electronic and zero-point Energies -843.838505 Eh
Sum of electronic and thermal Energies -843.819433 Eh
Sum of electronic and thermal Enthalpies -843.818488 Eh
Sum of electronic and thermal Free Energies -843.888031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3983 -3.0069 1.1523 4.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5327 -111.5620 -108.6420 3.3735 1.0011 -1.5600

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