GENERAL INFO

Title: 000156802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 5
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: -995.345900609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7059 1.1138 -0.5074 2.0995

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1367 -132.0082 -118.5855 -17.8289 -12.4351 -11.0407

JOB |

Energies

Energy Value Units
SCF Done: -995.345870702 Eh
Zero-point correction 0.311451 Eh
Thermal correction to Energy 0.329947 Eh
Thermal correction to Enthalpy 0.330891 Eh
Thermal correction to Gibbs Free Energy 0.266650 Eh
Sum of electronic and zero-point Energies -995.034420 Eh
Sum of electronic and thermal Energies -995.015924 Eh
Sum of electronic and thermal Enthalpies -995.014980 Eh
Sum of electronic and thermal Free Energies -995.079221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7036 -1.1027 -0.5384 2.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0737 -132.8456 -117.9429 -18.3592 11.9425 10.6956

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