GENERAL INFO

Title: 000157606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 6
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: -1146.55836921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5067 -3.4474 0.1268 4.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5302 -146.3979 -132.0231 -2.8902 -0.8880 5.1101

JOB |

Energies

Energy Value Units
SCF Done: -1146.55842480 Eh
Zero-point correction 0.322857 Eh
Thermal correction to Energy 0.346320 Eh
Thermal correction to Enthalpy 0.347264 Eh
Thermal correction to Gibbs Free Energy 0.268671 Eh
Sum of electronic and zero-point Energies -1146.235568 Eh
Sum of electronic and thermal Energies -1146.212105 Eh
Sum of electronic and thermal Enthalpies -1146.211161 Eh
Sum of electronic and thermal Free Energies -1146.289753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5842 3.3901 -0.1011 4.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6902 -146.7451 -131.2480 -2.6041 1.4327 -3.7980

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