GENERAL INFO

Title: 000127519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 O 5
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: -1110.69765864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5357 -1.2169 5.1799 6.3886

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2081 -142.8501 -146.2139 17.4305 -20.7293 2.2488

JOB |

Energies

Energy Value Units
SCF Done: -1110.69763511 Eh
Zero-point correction 0.345587 Eh
Thermal correction to Energy 0.369198 Eh
Thermal correction to Enthalpy 0.370142 Eh
Thermal correction to Gibbs Free Energy 0.290607 Eh
Sum of electronic and zero-point Energies -1110.352048 Eh
Sum of electronic and thermal Energies -1110.328437 Eh
Sum of electronic and thermal Enthalpies -1110.327493 Eh
Sum of electronic and thermal Free Energies -1110.407028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7198 -4.9097 1.6959 6.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0969 -146.2914 -141.6297 27.0894 -0.7095 -1.5918

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