GENERAL INFO

Title: 000086506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58549
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: -920.221924342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9945 -0.0016 2.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1315 -113.5729 -120.8545 0.0004 0.5500 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -920.221920914 Eh
Zero-point correction 0.302121 Eh
Thermal correction to Energy 0.323255 Eh
Thermal correction to Enthalpy 0.324199 Eh
Thermal correction to Gibbs Free Energy 0.247514 Eh
Sum of electronic and zero-point Energies -919.919800 Eh
Sum of electronic and thermal Energies -919.898666 Eh
Sum of electronic and thermal Enthalpies -919.897721 Eh
Sum of electronic and thermal Free Energies -919.974407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.9945 -0.0008 2.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1157 -114.2431 -120.8703 0.0001 0.1933 0.0006

Report data Creative Commons License
This HTML file Creative Commons License