GENERAL INFO

Title: 000158313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97127
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: -919.076062063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0185 -0.0071 0.0746 0.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0293 -119.1086 -109.8763 12.1794 1.0159 -0.7926

JOB |

Energies

Energy Value Units
SCF Done: -919.076052946 Eh
Zero-point correction 0.282671 Eh
Thermal correction to Energy 0.301642 Eh
Thermal correction to Enthalpy 0.302587 Eh
Thermal correction to Gibbs Free Energy 0.232909 Eh
Sum of electronic and zero-point Energies -918.793382 Eh
Sum of electronic and thermal Energies -918.774411 Eh
Sum of electronic and thermal Enthalpies -918.773466 Eh
Sum of electronic and thermal Free Energies -918.843144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0189 0.0001 -0.0751 0.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8740 -118.3316 -109.8135 -12.6061 0.0670 0.0307

Report data Creative Commons License
This HTML file Creative Commons License