GENERAL INFO

Title: 000071894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 O 4
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: -996.276816567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8912 0.6365 -1.5669 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6140 -131.0453 -131.7812 -10.5479 9.1243 3.4064

JOB |

Energies

Energy Value Units
SCF Done: -996.276742157 Eh
Zero-point correction 0.314367 Eh
Thermal correction to Energy 0.335770 Eh
Thermal correction to Enthalpy 0.336715 Eh
Thermal correction to Gibbs Free Energy 0.262084 Eh
Sum of electronic and zero-point Energies -995.962375 Eh
Sum of electronic and thermal Energies -995.940972 Eh
Sum of electronic and thermal Enthalpies -995.940027 Eh
Sum of electronic and thermal Free Energies -996.014658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8973 -0.4943 1.6064 3.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1391 -130.4918 -132.7828 8.5335 -10.9460 3.2993

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