GENERAL INFO

Title: 000099535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1111.86752105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0024 0.3708 -0.2065 3.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9066 -146.6019 -145.2925 -27.1320 -19.6549 -8.5664

JOB |

Energies

Energy Value Units
SCF Done: -1111.86748530 Eh
Zero-point correction 0.370930 Eh
Thermal correction to Energy 0.392756 Eh
Thermal correction to Enthalpy 0.393700 Eh
Thermal correction to Gibbs Free Energy 0.322456 Eh
Sum of electronic and zero-point Energies -1111.496555 Eh
Sum of electronic and thermal Energies -1111.474729 Eh
Sum of electronic and thermal Enthalpies -1111.473785 Eh
Sum of electronic and thermal Free Energies -1111.545029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9899 -0.4436 -0.2406 3.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.5374 -148.3532 -144.6509 -28.0539 18.7359 8.7480

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