GENERAL INFO

Title: 000276126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.872872567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2444 -0.6390 2.3692 3.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8076 -112.1591 -109.8003 -7.7375 7.3416 3.7173

JOB |

Energies

Energy Value Units
SCF Done: -917.872900214 Eh
Zero-point correction 0.259083 Eh
Thermal correction to Energy 0.277620 Eh
Thermal correction to Enthalpy 0.278565 Eh
Thermal correction to Gibbs Free Energy 0.211137 Eh
Sum of electronic and zero-point Energies -917.613818 Eh
Sum of electronic and thermal Energies -917.595280 Eh
Sum of electronic and thermal Enthalpies -917.594336 Eh
Sum of electronic and thermal Free Energies -917.661764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3120 0.2515 2.3763 3.3249

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8980 -110.4444 -110.0858 -7.0928 -8.1513 -3.1151

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