GENERAL INFO

Title: 000290791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182376
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: -841.487937166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4467 5.3652 -0.1402 5.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7757 -120.9237 -100.6528 9.2312 3.0196 3.0248

JOB |

Energies

Energy Value Units
SCF Done: -841.487876730 Eh
Zero-point correction 0.234283 Eh
Thermal correction to Energy 0.248841 Eh
Thermal correction to Enthalpy 0.249785 Eh
Thermal correction to Gibbs Free Energy 0.192487 Eh
Sum of electronic and zero-point Energies -841.253594 Eh
Sum of electronic and thermal Energies -841.239036 Eh
Sum of electronic and thermal Enthalpies -841.238091 Eh
Sum of electronic and thermal Free Energies -841.295389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0078 -5.0472 -0.5148 5.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2160 -118.2814 -100.6418 10.8185 -2.0756 -4.6406

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