GENERAL INFO

Title: 000297964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188775
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: -919.008043850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7493 -0.8166 1.0597 2.2022

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6673 -114.3893 -115.4205 -3.6147 -6.2305 -1.4055

JOB |

Energies

Energy Value Units
SCF Done: -919.008058516 Eh
Zero-point correction 0.282136 Eh
Thermal correction to Energy 0.301188 Eh
Thermal correction to Enthalpy 0.302132 Eh
Thermal correction to Gibbs Free Energy 0.230493 Eh
Sum of electronic and zero-point Energies -918.725922 Eh
Sum of electronic and thermal Energies -918.706870 Eh
Sum of electronic and thermal Enthalpies -918.705926 Eh
Sum of electronic and thermal Free Energies -918.777565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8151 -0.4336 1.1683 2.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7361 -116.7940 -113.5861 -6.8587 -0.2451 0.1956

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