GENERAL INFO

Title: 000092777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59758
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: -954.853929409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7925 -7.1906 2.7989 8.2059

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6953 -126.5760 -110.3307 32.1966 -8.2218 6.0171

JOB |

Energies

Energy Value Units
SCF Done: -954.853938846 Eh
Zero-point correction 0.257962 Eh
Thermal correction to Energy 0.276216 Eh
Thermal correction to Enthalpy 0.277160 Eh
Thermal correction to Gibbs Free Energy 0.209100 Eh
Sum of electronic and zero-point Energies -954.595977 Eh
Sum of electronic and thermal Energies -954.577723 Eh
Sum of electronic and thermal Enthalpies -954.576778 Eh
Sum of electronic and thermal Free Energies -954.644839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0561 7.6130 0.1899 8.2056

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9742 -126.1196 -108.6107 -32.2695 -4.5763 -1.5060

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