GENERAL INFO

Title: 000276490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177521
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: -841.478627221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8187 2.2852 0.6258 2.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9190 -106.1587 -109.9651 0.0592 3.6180 -3.5304

JOB |

Energies

Energy Value Units
SCF Done: -841.478637341 Eh
Zero-point correction 0.236228 Eh
Thermal correction to Energy 0.250761 Eh
Thermal correction to Enthalpy 0.251705 Eh
Thermal correction to Gibbs Free Energy 0.194066 Eh
Sum of electronic and zero-point Energies -841.242409 Eh
Sum of electronic and thermal Energies -841.227877 Eh
Sum of electronic and thermal Enthalpies -841.226933 Eh
Sum of electronic and thermal Free Energies -841.284572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8480 -2.2976 -0.5341 2.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0361 -106.4686 -109.5497 0.1275 -3.9776 -3.8245

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