GENERAL INFO

Title: 000130757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 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: -1108.33432948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4359 -0.3036 -0.9817 1.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9247 -154.3749 -140.7288 -8.4256 3.4821 3.7587

JOB |

Energies

Energy Value Units
SCF Done: -1108.33432508 Eh
Zero-point correction 0.303831 Eh
Thermal correction to Energy 0.324465 Eh
Thermal correction to Enthalpy 0.325409 Eh
Thermal correction to Gibbs Free Energy 0.255287 Eh
Sum of electronic and zero-point Energies -1108.030494 Eh
Sum of electronic and thermal Energies -1108.009860 Eh
Sum of electronic and thermal Enthalpies -1108.008916 Eh
Sum of electronic and thermal Free Energies -1108.079038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4443 -0.3249 0.9621 1.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1369 -154.1496 -141.0027 8.3132 3.0237 -4.1819

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