GENERAL INFO

Title: 000274527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O4
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: -957.092363597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2487 -1.4970 -1.2569 2.3195

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8698 -108.7643 -121.1860 0.7522 2.1196 2.0437

JOB |

Energies

Energy Value Units
SCF Done: -957.092357020 Eh
Zero-point correction 0.288433 Eh
Thermal correction to Energy 0.307535 Eh
Thermal correction to Enthalpy 0.308479 Eh
Thermal correction to Gibbs Free Energy 0.234774 Eh
Sum of electronic and zero-point Energies -956.803924 Eh
Sum of electronic and thermal Energies -956.784822 Eh
Sum of electronic and thermal Enthalpies -956.783878 Eh
Sum of electronic and thermal Free Energies -956.857583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5934 1.3784 0.9713 2.3200

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1531 -108.4988 -121.6031 2.6524 -1.9864 -0.1062

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