GENERAL INFO

Title: 000265721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166398
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: -957.045995728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4661 3.2012 -0.1843 3.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7183 -123.6325 -124.5329 17.4402 -21.4689 -0.7288

JOB |

Energies

Energy Value Units
SCF Done: -957.046031712 Eh
Zero-point correction 0.287032 Eh
Thermal correction to Energy 0.306775 Eh
Thermal correction to Enthalpy 0.307720 Eh
Thermal correction to Gibbs Free Energy 0.236907 Eh
Sum of electronic and zero-point Energies -956.759000 Eh
Sum of electronic and thermal Energies -956.739256 Eh
Sum of electronic and thermal Enthalpies -956.738312 Eh
Sum of electronic and thermal Free Energies -956.809124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5165 -2.7630 -1.5800 3.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9497 -124.1940 -126.0280 -26.4579 5.9206 0.4993

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