GENERAL INFO

Title: 000153147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: -1222.94556461 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4733 2.4092 -2.4811 3.4906

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0384 -134.7081 -145.7190 9.2386 39.1101 -0.4123

JOB |

Energies

Energy Value Units
SCF Done: -1222.94549656 Eh
Zero-point correction 0.348655 Eh
Thermal correction to Energy 0.374042 Eh
Thermal correction to Enthalpy 0.374986 Eh
Thermal correction to Gibbs Free Energy 0.288435 Eh
Sum of electronic and zero-point Energies -1222.596842 Eh
Sum of electronic and thermal Energies -1222.571455 Eh
Sum of electronic and thermal Enthalpies -1222.570511 Eh
Sum of electronic and thermal Free Energies -1222.657061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3071 1.9171 -2.9014 3.4911

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7727 -134.6930 -148.2197 16.3772 36.0114 -2.0235

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