GENERAL INFO

Title: 000076573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1109.53759869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6592 5.8314 1.6381 7.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9064 -139.4065 -143.0084 -1.5019 -7.6923 4.7843

JOB |

Energies

Energy Value Units
SCF Done: -1109.53758002 Eh
Zero-point correction 0.324398 Eh
Thermal correction to Energy 0.347152 Eh
Thermal correction to Enthalpy 0.348096 Eh
Thermal correction to Gibbs Free Energy 0.271658 Eh
Sum of electronic and zero-point Energies -1109.213182 Eh
Sum of electronic and thermal Energies -1109.190428 Eh
Sum of electronic and thermal Enthalpies -1109.189484 Eh
Sum of electronic and thermal Free Energies -1109.265922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6904 -5.8757 1.3690 7.6418

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6133 -139.9385 -143.3720 -2.0116 7.8061 -4.4205

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