GENERAL INFO

Title: 000246697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O3
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: -841.536843996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1078 2.0016 0.1805 2.2949

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2317 -112.1918 -112.0292 1.7472 -0.8132 0.0218

JOB |

Energies

Energy Value Units
SCF Done: -841.536813826 Eh
Zero-point correction 0.234192 Eh
Thermal correction to Energy 0.250697 Eh
Thermal correction to Enthalpy 0.251641 Eh
Thermal correction to Gibbs Free Energy 0.188817 Eh
Sum of electronic and zero-point Energies -841.302622 Eh
Sum of electronic and thermal Energies -841.286117 Eh
Sum of electronic and thermal Enthalpies -841.285173 Eh
Sum of electronic and thermal Free Energies -841.347997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2147 1.9477 0.0157 2.2955

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4952 -112.1936 -112.0621 -3.3807 0.0042 -0.0072

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