GENERAL INFO

Title: 000188356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1034.37685451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6826 2.9782 -0.5309 3.4616

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.3572 -128.5193 -129.0345 -2.9152 11.5244 -4.3885

JOB |

Energies

Energy Value Units
SCF Done: -1034.37676331 Eh
Zero-point correction 0.327867 Eh
Thermal correction to Energy 0.345515 Eh
Thermal correction to Enthalpy 0.346460 Eh
Thermal correction to Gibbs Free Energy 0.284053 Eh
Sum of electronic and zero-point Energies -1034.048897 Eh
Sum of electronic and thermal Energies -1034.031248 Eh
Sum of electronic and thermal Enthalpies -1034.030304 Eh
Sum of electronic and thermal Free Energies -1034.092710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5980 3.0702 -0.0849 3.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.9711 -128.0553 -128.3034 -5.7497 6.6091 -4.5579

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