GENERAL INFO

Title: 000005678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 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: -1107.12305057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0189 1.8181 1.3362 3.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8033 -135.1875 -139.0664 -6.9146 -1.1708 1.6112

JOB |

Energies

Energy Value Units
SCF Done: -1107.12296813 Eh
Zero-point correction 0.280086 Eh
Thermal correction to Energy 0.300440 Eh
Thermal correction to Enthalpy 0.301384 Eh
Thermal correction to Gibbs Free Energy 0.227813 Eh
Sum of electronic and zero-point Energies -1106.842882 Eh
Sum of electronic and thermal Energies -1106.822528 Eh
Sum of electronic and thermal Enthalpies -1106.821584 Eh
Sum of electronic and thermal Free Energies -1106.895155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2078 -1.8995 -0.8263 3.0274

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6228 -132.5474 -139.1620 9.8076 -3.2714 -0.5439

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