GENERAL INFO

Title: 000177416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -918.968484499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6671 0.4144 -0.0308 2.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8617 -118.5612 -114.4033 -3.8262 -8.3059 -10.6174

JOB |

Energies

Energy Value Units
SCF Done: -918.968515560 Eh
Zero-point correction 0.283623 Eh
Thermal correction to Energy 0.301007 Eh
Thermal correction to Enthalpy 0.301952 Eh
Thermal correction to Gibbs Free Energy 0.238937 Eh
Sum of electronic and zero-point Energies -918.684893 Eh
Sum of electronic and thermal Energies -918.667508 Eh
Sum of electronic and thermal Enthalpies -918.666564 Eh
Sum of electronic and thermal Free Energies -918.729579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6580 -0.4661 -0.0505 2.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5834 -119.6238 -113.4936 -4.1207 7.9396 10.5623

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