GENERAL INFO

Title: 000231095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O4
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: -918.993264170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9753 4.2094 0.1780 4.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4787 -118.5192 -113.3957 7.4597 1.7880 13.0306

JOB |

Energies

Energy Value Units
SCF Done: -918.993266451 Eh
Zero-point correction 0.281673 Eh
Thermal correction to Energy 0.300539 Eh
Thermal correction to Enthalpy 0.301483 Eh
Thermal correction to Gibbs Free Energy 0.232514 Eh
Sum of electronic and zero-point Energies -918.711593 Eh
Sum of electronic and thermal Energies -918.692727 Eh
Sum of electronic and thermal Enthalpies -918.691783 Eh
Sum of electronic and thermal Free Energies -918.760753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1573 4.2972 -0.4579 4.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8872 -124.1046 -112.9876 -6.6743 5.3717 -10.3849

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