GENERAL INFO

Title: 000180439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1185.61081369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0457 -5.7516 0.1253 6.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8410 -155.7888 -152.5133 9.5369 2.1331 2.4618

JOB |

Energies

Energy Value Units
SCF Done: -1185.61082410 Eh
Zero-point correction 0.336297 Eh
Thermal correction to Energy 0.359934 Eh
Thermal correction to Enthalpy 0.360878 Eh
Thermal correction to Gibbs Free Energy 0.279142 Eh
Sum of electronic and zero-point Energies -1185.274527 Eh
Sum of electronic and thermal Energies -1185.250890 Eh
Sum of electronic and thermal Enthalpies -1185.249946 Eh
Sum of electronic and thermal Free Energies -1185.331682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9905 -5.7710 0.1207 6.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2333 -156.1890 -152.5140 8.5793 2.1512 2.3539

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