GENERAL INFO

Title: 000155316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 7
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: -1221.75069661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5371 2.5688 2.1871 4.2213

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8247 -144.0840 -144.5190 6.1249 3.1592 -2.5791

JOB |

Energies

Energy Value Units
SCF Done: -1221.75081365 Eh
Zero-point correction 0.329363 Eh
Thermal correction to Energy 0.351959 Eh
Thermal correction to Enthalpy 0.352904 Eh
Thermal correction to Gibbs Free Energy 0.274931 Eh
Sum of electronic and zero-point Energies -1221.421450 Eh
Sum of electronic and thermal Energies -1221.398854 Eh
Sum of electronic and thermal Enthalpies -1221.397910 Eh
Sum of electronic and thermal Free Energies -1221.475883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5885 -1.8127 2.7984 4.2211

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0369 -143.1089 -145.9678 -3.6295 3.7480 2.3316

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