GENERAL INFO

Title: 000182315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114981
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: -992.957587120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2643 -1.1932 0.6172 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3721 -130.3640 -114.0477 -5.2833 15.8709 10.1189

JOB |

Energies

Energy Value Units
SCF Done: -992.957606778 Eh
Zero-point correction 0.264121 Eh
Thermal correction to Energy 0.282748 Eh
Thermal correction to Enthalpy 0.283693 Eh
Thermal correction to Gibbs Free Energy 0.216376 Eh
Sum of electronic and zero-point Energies -992.693486 Eh
Sum of electronic and thermal Energies -992.674858 Eh
Sum of electronic and thermal Enthalpies -992.673914 Eh
Sum of electronic and thermal Free Energies -992.741231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2721 1.0506 0.8346 1.3691

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7237 -125.8582 -118.1636 -2.0812 -16.6876 -12.4996

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