GENERAL INFO

Title: 000158027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94747
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: -844.110930234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1959 4.6191 -1.0675 4.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8630 -113.0917 -103.1561 -0.1933 6.5279 1.8505

JOB |

Energies

Energy Value Units
SCF Done: -844.110915696 Eh
Zero-point correction 0.295426 Eh
Thermal correction to Energy 0.312094 Eh
Thermal correction to Enthalpy 0.313038 Eh
Thermal correction to Gibbs Free Energy 0.252132 Eh
Sum of electronic and zero-point Energies -843.815490 Eh
Sum of electronic and thermal Energies -843.798822 Eh
Sum of electronic and thermal Enthalpies -843.797878 Eh
Sum of electronic and thermal Free Energies -843.858783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2317 4.6113 -1.0929 4.7447

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9813 -113.2741 -103.0148 -0.2295 6.2639 1.8853

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