GENERAL INFO

Title: 000051860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 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: -959.441542357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5236 6.6715 -1.3175 7.6590

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4046 -108.5297 -122.0652 0.6536 -1.2013 -7.4265

JOB |

Energies

Energy Value Units
SCF Done: -959.441544176 Eh
Zero-point correction 0.331416 Eh
Thermal correction to Energy 0.352797 Eh
Thermal correction to Enthalpy 0.353741 Eh
Thermal correction to Gibbs Free Energy 0.278323 Eh
Sum of electronic and zero-point Energies -959.110128 Eh
Sum of electronic and thermal Energies -959.088747 Eh
Sum of electronic and thermal Enthalpies -959.087803 Eh
Sum of electronic and thermal Free Energies -959.163222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5604 -6.7778 -0.1974 7.6586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3672 -105.9607 -124.4910 -0.7413 2.1350 -1.6174

Report data Creative Commons License
This HTML file Creative Commons License