GENERAL INFO

Title: 000227450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18O5
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: -1071.40534645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 -4.1158 -0.0962 4.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1083 -120.1593 -141.0163 -2.3101 4.4481 8.3923

JOB |

Energies

Energy Value Units
SCF Done: -1071.40530528 Eh
Zero-point correction 0.317089 Eh
Thermal correction to Energy 0.340160 Eh
Thermal correction to Enthalpy 0.341104 Eh
Thermal correction to Gibbs Free Energy 0.263081 Eh
Sum of electronic and zero-point Energies -1071.088217 Eh
Sum of electronic and thermal Energies -1071.065146 Eh
Sum of electronic and thermal Enthalpies -1071.064201 Eh
Sum of electronic and thermal Free Energies -1071.142224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7140 -4.2326 0.2948 4.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3382 -118.1236 -141.7292 -2.9340 6.6873 5.8436

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