GENERAL INFO

Title: 000008395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8746
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: -1108.33722004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3095 7.8076 -0.2267 7.9199

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8172 -144.1754 -142.1417 -3.1186 2.1059 -0.3253

JOB |

Energies

Energy Value Units
SCF Done: -1108.33722354 Eh
Zero-point correction 0.303965 Eh
Thermal correction to Energy 0.325534 Eh
Thermal correction to Enthalpy 0.326478 Eh
Thermal correction to Gibbs Free Energy 0.247930 Eh
Sum of electronic and zero-point Energies -1108.033258 Eh
Sum of electronic and thermal Energies -1108.011690 Eh
Sum of electronic and thermal Enthalpies -1108.010746 Eh
Sum of electronic and thermal Free Energies -1108.089293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7277 7.7294 0.0176 7.9202

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2060 -144.9386 -142.2415 -0.1574 1.2981 0.0058

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