GENERAL INFO

Title: 000182249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -954.929156748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3197 2.1327 0.7898 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3106 -127.8468 -117.0973 10.9834 -0.4100 3.2942

JOB |

Energies

Energy Value Units
SCF Done: -954.929142289 Eh
Zero-point correction 0.255651 Eh
Thermal correction to Energy 0.274499 Eh
Thermal correction to Enthalpy 0.275444 Eh
Thermal correction to Gibbs Free Energy 0.208727 Eh
Sum of electronic and zero-point Energies -954.673491 Eh
Sum of electronic and thermal Energies -954.654643 Eh
Sum of electronic and thermal Enthalpies -954.653699 Eh
Sum of electronic and thermal Free Energies -954.720415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7591 1.2472 0.7904 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3444 -130.7589 -117.0087 -8.4623 2.5836 2.7241

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