GENERAL INFO

Title: 000160481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -992.956732903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2440 -2.9247 -1.7706 3.6382

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9485 -140.0637 -115.2387 -8.4967 7.6057 2.0133

JOB |

Energies

Energy Value Units
SCF Done: -992.956729673 Eh
Zero-point correction 0.264287 Eh
Thermal correction to Energy 0.282841 Eh
Thermal correction to Enthalpy 0.283786 Eh
Thermal correction to Gibbs Free Energy 0.216480 Eh
Sum of electronic and zero-point Energies -992.692443 Eh
Sum of electronic and thermal Energies -992.673888 Eh
Sum of electronic and thermal Enthalpies -992.672944 Eh
Sum of electronic and thermal Free Energies -992.740250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2186 3.2622 -1.0540 3.6383

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7963 -137.6312 -117.7013 -6.8087 -8.9737 -7.3989

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