GENERAL INFO

Title: 000089845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 O 3
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: -845.034079158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0244 1.7589 0.6309 3.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4259 -85.2018 -114.3905 -5.9155 0.8646 -1.9424

JOB |

Energies

Energy Value Units
SCF Done: -845.034076146 Eh
Zero-point correction 0.300494 Eh
Thermal correction to Energy 0.318186 Eh
Thermal correction to Enthalpy 0.319130 Eh
Thermal correction to Gibbs Free Energy 0.254885 Eh
Sum of electronic and zero-point Energies -844.733582 Eh
Sum of electronic and thermal Energies -844.715890 Eh
Sum of electronic and thermal Enthalpies -844.714946 Eh
Sum of electronic and thermal Free Energies -844.779191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1966 -1.3864 0.7089 3.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7889 -86.5459 -114.4930 -7.8299 -0.5586 -0.6162

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