GENERAL INFO

Title: 000189152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1031.01454028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9754 2.2183 0.1839 2.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0083 -165.4351 -122.3307 9.1689 -1.4123 6.0022

JOB |

Energies

Energy Value Units
SCF Done: -1031.01454908 Eh
Zero-point correction 0.268710 Eh
Thermal correction to Energy 0.288569 Eh
Thermal correction to Enthalpy 0.289514 Eh
Thermal correction to Gibbs Free Energy 0.218746 Eh
Sum of electronic and zero-point Energies -1030.745839 Eh
Sum of electronic and thermal Energies -1030.725980 Eh
Sum of electronic and thermal Enthalpies -1030.725035 Eh
Sum of electronic and thermal Free Energies -1030.795803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9954 -2.1940 0.2488 2.9761

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1608 -165.8837 -122.0715 8.1113 0.9072 -4.9953

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