GENERAL INFO

Title: 000147459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78026
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: -992.951188807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0182 -3.0826 1.7689 3.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1343 -111.2645 -120.5516 0.8277 5.8799 8.5378

JOB |

Energies

Energy Value Units
SCF Done: -992.951187683 Eh
Zero-point correction 0.264349 Eh
Thermal correction to Energy 0.282851 Eh
Thermal correction to Enthalpy 0.283795 Eh
Thermal correction to Gibbs Free Energy 0.216153 Eh
Sum of electronic and zero-point Energies -992.686838 Eh
Sum of electronic and thermal Energies -992.668337 Eh
Sum of electronic and thermal Enthalpies -992.667393 Eh
Sum of electronic and thermal Free Energies -992.735034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0358 2.9599 1.9669 3.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1580 -109.9759 -121.6835 1.3674 -5.6129 -7.8727

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