GENERAL INFO

Title: 000130162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -880.962615801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2055 -0.3491 -0.2481 4.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6508 -109.6696 -109.4141 -6.9844 -12.0977 -3.3853

JOB |

Energies

Energy Value Units
SCF Done: -880.962612953 Eh
Zero-point correction 0.275844 Eh
Thermal correction to Energy 0.293986 Eh
Thermal correction to Enthalpy 0.294930 Eh
Thermal correction to Gibbs Free Energy 0.227578 Eh
Sum of electronic and zero-point Energies -880.686769 Eh
Sum of electronic and thermal Energies -880.668627 Eh
Sum of electronic and thermal Enthalpies -880.667683 Eh
Sum of electronic and thermal Free Energies -880.735035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2028 0.4128 0.2074 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3877 -110.9479 -108.3712 8.9413 10.5489 -3.2460

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