GENERAL INFO

Title: 000073384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44243
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: -992.965237297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1053 1.3205 -1.0739 2.0294

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3049 -113.2478 -113.8998 -17.0642 8.1838 -11.8324

JOB |

Energies

Energy Value Units
SCF Done: -992.965264444 Eh
Zero-point correction 0.265391 Eh
Thermal correction to Energy 0.283038 Eh
Thermal correction to Enthalpy 0.283982 Eh
Thermal correction to Gibbs Free Energy 0.220920 Eh
Sum of electronic and zero-point Energies -992.699874 Eh
Sum of electronic and thermal Energies -992.682227 Eh
Sum of electronic and thermal Enthalpies -992.681283 Eh
Sum of electronic and thermal Free Energies -992.744344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1683 -1.2689 -1.0699 2.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7204 -112.5152 -113.2540 -16.0421 -7.6672 12.4267

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