GENERAL INFO

Title: 000146146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -957.066470426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6787 0.4218 -0.0238 0.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5750 -122.9917 -127.7838 5.3859 -1.0083 -0.7517

JOB |

Energies

Energy Value Units
SCF Done: -957.066480908 Eh
Zero-point correction 0.285916 Eh
Thermal correction to Energy 0.304546 Eh
Thermal correction to Enthalpy 0.305490 Eh
Thermal correction to Gibbs Free Energy 0.238847 Eh
Sum of electronic and zero-point Energies -956.780565 Eh
Sum of electronic and thermal Energies -956.761935 Eh
Sum of electronic and thermal Enthalpies -956.760991 Eh
Sum of electronic and thermal Free Energies -956.827634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6707 -0.4332 0.0350 0.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3240 -123.0938 -127.8976 4.3883 -0.0654 -0.0088

Report data Creative Commons License
This HTML file Creative Commons License