GENERAL INFO

Title: 000146633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -920.194824622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4935 2.8134 0.4835 4.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0137 -94.9766 -123.7504 -13.6819 -1.3038 0.7681

JOB |

Energies

Energy Value Units
SCF Done: -920.194825233 Eh
Zero-point correction 0.303826 Eh
Thermal correction to Energy 0.323688 Eh
Thermal correction to Enthalpy 0.324632 Eh
Thermal correction to Gibbs Free Energy 0.253340 Eh
Sum of electronic and zero-point Energies -919.890999 Eh
Sum of electronic and thermal Energies -919.871138 Eh
Sum of electronic and thermal Enthalpies -919.870193 Eh
Sum of electronic and thermal Free Energies -919.941486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4709 -2.8448 -0.4627 4.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3147 -94.6864 -123.7801 13.4777 1.2133 0.6852

Report data Creative Commons License
This HTML file Creative Commons License