GENERAL INFO

Title: 000077611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58707
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: -919.029934023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4257 4.3758 0.0425 6.2239

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2088 -111.8398 -120.5794 22.1731 9.4218 7.4950

JOB |

Energies

Energy Value Units
SCF Done: -919.029920336 Eh
Zero-point correction 0.278502 Eh
Thermal correction to Energy 0.298714 Eh
Thermal correction to Enthalpy 0.299658 Eh
Thermal correction to Gibbs Free Energy 0.228351 Eh
Sum of electronic and zero-point Energies -918.751419 Eh
Sum of electronic and thermal Energies -918.731207 Eh
Sum of electronic and thermal Enthalpies -918.730263 Eh
Sum of electronic and thermal Free Energies -918.801570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2493 4.5483 -0.0227 6.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7746 -113.0461 -121.1499 22.9536 9.1763 6.5858

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