GENERAL INFO

Title: 000158314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97126
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: -920.247167466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1608 3.0076 -1.0960 4.4986

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0382 -109.7412 -121.1036 7.4561 -0.1151 -4.6892

JOB |

Energies

Energy Value Units
SCF Done: -920.247198825 Eh
Zero-point correction 0.302704 Eh
Thermal correction to Energy 0.322358 Eh
Thermal correction to Enthalpy 0.323303 Eh
Thermal correction to Gibbs Free Energy 0.254789 Eh
Sum of electronic and zero-point Energies -919.944495 Eh
Sum of electronic and thermal Energies -919.924840 Eh
Sum of electronic and thermal Enthalpies -919.923896 Eh
Sum of electronic and thermal Free Energies -919.992410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0982 -3.2487 0.2890 4.4985

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6566 -108.7543 -122.8968 7.0012 -2.0617 -0.6473

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