GENERAL INFO

Title: 000151712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99241
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 8
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: -1296.91695627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2582 3.8392 -0.9476 3.9629

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8158 -151.7111 -160.2411 22.6584 -0.5037 5.0224

JOB |

Energies

Energy Value Units
SCF Done: -1296.91700612 Eh
Zero-point correction 0.330111 Eh
Thermal correction to Energy 0.355269 Eh
Thermal correction to Enthalpy 0.356214 Eh
Thermal correction to Gibbs Free Energy 0.270316 Eh
Sum of electronic and zero-point Energies -1296.586895 Eh
Sum of electronic and thermal Energies -1296.561737 Eh
Sum of electronic and thermal Enthalpies -1296.560793 Eh
Sum of electronic and thermal Free Energies -1296.646690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2956 -2.7763 -2.8120 3.9627

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4529 -163.1358 -150.3751 -11.2761 -19.4336 0.4806

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