GENERAL INFO

Title: 000176918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105309
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: -992.976413378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0520 5.8084 1.8932 6.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1138 -112.8246 -124.0440 2.5805 -2.8764 -5.6277

JOB |

Energies

Energy Value Units
SCF Done: -992.976424885 Eh
Zero-point correction 0.263297 Eh
Thermal correction to Energy 0.281994 Eh
Thermal correction to Enthalpy 0.282938 Eh
Thermal correction to Gibbs Free Energy 0.217062 Eh
Sum of electronic and zero-point Energies -992.713128 Eh
Sum of electronic and thermal Energies -992.694431 Eh
Sum of electronic and thermal Enthalpies -992.693487 Eh
Sum of electronic and thermal Free Energies -992.759363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9524 -5.7869 2.0085 6.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1439 -112.3707 -124.4252 3.0576 2.7208 5.6682

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