GENERAL INFO

Title: 000221768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O3
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: -842.694384804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3250 -0.9158 -4.2142 4.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2742 -94.1911 -114.5581 3.0210 -1.4993 -2.5563

JOB |

Energies

Energy Value Units
SCF Done: -842.694338081 Eh
Zero-point correction 0.256080 Eh
Thermal correction to Energy 0.273250 Eh
Thermal correction to Enthalpy 0.274194 Eh
Thermal correction to Gibbs Free Energy 0.208284 Eh
Sum of electronic and zero-point Energies -842.438258 Eh
Sum of electronic and thermal Energies -842.421088 Eh
Sum of electronic and thermal Enthalpies -842.420144 Eh
Sum of electronic and thermal Free Energies -842.486054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7560 -1.1196 -4.0018 4.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2093 -94.9118 -115.2433 3.6536 1.0694 -3.4091

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