GENERAL INFO

Title: 000225884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O7
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: -1221.69920465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4459 -5.0362 -1.3487 5.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1226 -142.8138 -128.5296 -7.7314 -8.2244 -8.1098

JOB |

Energies

Energy Value Units
SCF Done: -1221.69916310 Eh
Zero-point correction 0.327305 Eh
Thermal correction to Energy 0.351625 Eh
Thermal correction to Enthalpy 0.352569 Eh
Thermal correction to Gibbs Free Energy 0.269936 Eh
Sum of electronic and zero-point Energies -1221.371858 Eh
Sum of electronic and thermal Energies -1221.347538 Eh
Sum of electronic and thermal Enthalpies -1221.346594 Eh
Sum of electronic and thermal Free Energies -1221.429227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4722 3.1641 -4.1416 5.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8693 -129.9977 -140.3881 -1.2948 10.6089 9.5001

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