GENERAL INFO

Title: 000297195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189209
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: -1071.48304690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6674 1.0461 -1.0833 1.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3091 -132.3657 -128.3543 2.2372 4.8614 -5.1456

JOB |

Energies

Energy Value Units
SCF Done: -1071.48299320 Eh
Zero-point correction 0.320193 Eh
Thermal correction to Energy 0.341748 Eh
Thermal correction to Enthalpy 0.342692 Eh
Thermal correction to Gibbs Free Energy 0.267348 Eh
Sum of electronic and zero-point Energies -1071.162800 Eh
Sum of electronic and thermal Energies -1071.141245 Eh
Sum of electronic and thermal Enthalpies -1071.140301 Eh
Sum of electronic and thermal Free Energies -1071.215645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4424 1.1842 1.0567 1.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6481 -132.3775 -128.1250 0.6043 4.9229 6.0421

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