GENERAL INFO

Title: 000077387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48107
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: -918.970632069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6674 0.0924 -0.2089 1.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3439 -113.9977 -114.1381 12.7111 -4.1817 2.2969

JOB |

Energies

Energy Value Units
SCF Done: -918.970628471 Eh
Zero-point correction 0.280130 Eh
Thermal correction to Energy 0.299917 Eh
Thermal correction to Enthalpy 0.300861 Eh
Thermal correction to Gibbs Free Energy 0.230513 Eh
Sum of electronic and zero-point Energies -918.690499 Eh
Sum of electronic and thermal Energies -918.670711 Eh
Sum of electronic and thermal Enthalpies -918.669767 Eh
Sum of electronic and thermal Free Energies -918.740116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6389 -0.3792 0.0511 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7075 -118.6133 -112.5159 9.4190 -2.2701 0.8070

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