GENERAL INFO

Title: 000221714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3
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: -843.871103396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6583 3.3468 -0.9824 3.5496

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0551 -97.7576 -116.3339 -9.9858 -1.4309 0.6448

JOB |

Energies

Energy Value Units
SCF Done: -843.871080473 Eh
Zero-point correction 0.279455 Eh
Thermal correction to Energy 0.296746 Eh
Thermal correction to Enthalpy 0.297690 Eh
Thermal correction to Gibbs Free Energy 0.231535 Eh
Sum of electronic and zero-point Energies -843.591625 Eh
Sum of electronic and thermal Energies -843.574335 Eh
Sum of electronic and thermal Enthalpies -843.573390 Eh
Sum of electronic and thermal Free Energies -843.639545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8524 3.3595 0.7670 3.5498

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5284 -99.4353 -116.2277 9.8836 -1.3664 -1.3351

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