GENERAL INFO

Title: 000002347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1035.59703230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9838 0.8767 -2.3983 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8521 -118.9894 -137.6025 7.1952 -7.3773 4.1694

JOB |

Energies

Energy Value Units
SCF Done: -1035.59701108 Eh
Zero-point correction 0.343667 Eh
Thermal correction to Energy 0.364432 Eh
Thermal correction to Enthalpy 0.365376 Eh
Thermal correction to Gibbs Free Energy 0.291054 Eh
Sum of electronic and zero-point Energies -1035.253344 Eh
Sum of electronic and thermal Energies -1035.232579 Eh
Sum of electronic and thermal Enthalpies -1035.231635 Eh
Sum of electronic and thermal Free Energies -1035.305957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1186 0.6097 -2.3069 3.9267

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9699 -117.9526 -137.5770 6.8992 -7.9177 3.3189

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