GENERAL INFO

Title: 000182259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118286
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: -919.008462219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7839 2.6954 1.5493 4.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0299 -108.4407 -115.6729 -4.7340 -13.6957 -4.0105

JOB |

Energies

Energy Value Units
SCF Done: -919.008454677 Eh
Zero-point correction 0.283801 Eh
Thermal correction to Energy 0.301751 Eh
Thermal correction to Enthalpy 0.302695 Eh
Thermal correction to Gibbs Free Energy 0.237350 Eh
Sum of electronic and zero-point Energies -918.724654 Eh
Sum of electronic and thermal Energies -918.706704 Eh
Sum of electronic and thermal Enthalpies -918.705759 Eh
Sum of electronic and thermal Free Energies -918.771105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8066 -2.6246 -1.6138 4.8973

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2662 -108.2942 -115.9943 4.8586 13.6823 -3.7805

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