GENERAL INFO

Title: 000251723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154794
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: -919.013118619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9671 0.7762 3.9698 4.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7732 -119.0383 -108.3792 10.6655 -8.9749 7.3890

JOB |

Energies

Energy Value Units
SCF Done: -919.013123754 Eh
Zero-point correction 0.282193 Eh
Thermal correction to Energy 0.301090 Eh
Thermal correction to Enthalpy 0.302035 Eh
Thermal correction to Gibbs Free Energy 0.233227 Eh
Sum of electronic and zero-point Energies -918.730931 Eh
Sum of electronic and thermal Energies -918.712033 Eh
Sum of electronic and thermal Enthalpies -918.711089 Eh
Sum of electronic and thermal Free Energies -918.779897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7618 3.2065 -2.5366 4.1589

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2801 -107.0837 -124.0775 -0.9211 -9.6385 -6.4180

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