GENERAL INFO

Title: 000160921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1220.54432355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1184 4.0143 2.4314 5.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2527 -144.3724 -146.9810 3.8344 -9.2106 4.1361

JOB |

Energies

Energy Value Units
SCF Done: -1220.54432080 Eh
Zero-point correction 0.305035 Eh
Thermal correction to Energy 0.328202 Eh
Thermal correction to Enthalpy 0.329146 Eh
Thermal correction to Gibbs Free Energy 0.252077 Eh
Sum of electronic and zero-point Energies -1220.239286 Eh
Sum of electronic and thermal Energies -1220.216119 Eh
Sum of electronic and thermal Enthalpies -1220.215175 Eh
Sum of electronic and thermal Free Energies -1220.292244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0544 4.1580 2.2654 5.6347

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9367 -144.8547 -148.0605 3.4234 -9.1580 3.2734

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