GENERAL INFO

Title: 000184979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111769
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: -992.954007857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1117 -0.0971 -0.1328 1.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5553 -113.4088 -119.1536 20.0587 2.0241 -0.4797

JOB |

Energies

Energy Value Units
SCF Done: -992.954009826 Eh
Zero-point correction 0.266234 Eh
Thermal correction to Energy 0.283928 Eh
Thermal correction to Enthalpy 0.284872 Eh
Thermal correction to Gibbs Free Energy 0.221115 Eh
Sum of electronic and zero-point Energies -992.687776 Eh
Sum of electronic and thermal Energies -992.670082 Eh
Sum of electronic and thermal Enthalpies -992.669138 Eh
Sum of electronic and thermal Free Energies -992.732895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1097 -0.1163 0.1342 1.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7558 -114.1386 -119.1586 -20.2003 2.1429 0.4896

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