GENERAL INFO

Title: 000185161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111394
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: -992.958098233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5244 -0.3131 1.5583 1.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1810 -106.1812 -125.4764 -5.6942 -5.6078 8.6126

JOB |

Energies

Energy Value Units
SCF Done: -992.958178196 Eh
Zero-point correction 0.267079 Eh
Thermal correction to Energy 0.284316 Eh
Thermal correction to Enthalpy 0.285261 Eh
Thermal correction to Gibbs Free Energy 0.222500 Eh
Sum of electronic and zero-point Energies -992.691100 Eh
Sum of electronic and thermal Energies -992.673862 Eh
Sum of electronic and thermal Enthalpies -992.672918 Eh
Sum of electronic and thermal Free Energies -992.735678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5551 -0.1560 1.5712 1.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9712 -104.6397 -127.2420 -6.3025 -4.8559 6.4953

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