GENERAL INFO

Title: 000281479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175839
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: -842.699385291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3535 3.3892 4.2786 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3912 -116.6862 -112.3866 6.1009 14.7473 -6.9235

JOB |

Energies

Energy Value Units
SCF Done: -842.699426767 Eh
Zero-point correction 0.258997 Eh
Thermal correction to Energy 0.274039 Eh
Thermal correction to Enthalpy 0.274984 Eh
Thermal correction to Gibbs Free Energy 0.216375 Eh
Sum of electronic and zero-point Energies -842.440430 Eh
Sum of electronic and thermal Energies -842.425387 Eh
Sum of electronic and thermal Enthalpies -842.424443 Eh
Sum of electronic and thermal Free Energies -842.483052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3427 -3.1513 4.4603 5.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6729 -116.1088 -112.0338 4.9111 -14.8469 7.3453

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