GENERAL INFO

Title: 000146694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87236
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: -992.961489412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2048 -5.1268 -0.9022 5.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5246 -125.5105 -116.7273 -22.0057 9.6130 -7.3154

JOB |

Energies

Energy Value Units
SCF Done: -992.961491052 Eh
Zero-point correction 0.264469 Eh
Thermal correction to Energy 0.282980 Eh
Thermal correction to Enthalpy 0.283924 Eh
Thermal correction to Gibbs Free Energy 0.216771 Eh
Sum of electronic and zero-point Energies -992.697022 Eh
Sum of electronic and thermal Energies -992.678511 Eh
Sum of electronic and thermal Enthalpies -992.677567 Eh
Sum of electronic and thermal Free Energies -992.744720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1939 5.0628 -1.2304 5.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0189 -124.4085 -117.8630 -22.9783 -7.9813 7.5702

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