GENERAL INFO

Title: 000270484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172875
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: -957.115275702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0966 0.5868 -0.7707 2.3096

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1469 -121.3361 -130.7617 -5.7330 4.3574 -4.7065

JOB |

Energies

Energy Value Units
SCF Done: -957.115223783 Eh
Zero-point correction 0.287756 Eh
Thermal correction to Energy 0.307242 Eh
Thermal correction to Enthalpy 0.308187 Eh
Thermal correction to Gibbs Free Energy 0.234936 Eh
Sum of electronic and zero-point Energies -956.827467 Eh
Sum of electronic and thermal Energies -956.807981 Eh
Sum of electronic and thermal Enthalpies -956.807037 Eh
Sum of electronic and thermal Free Energies -956.880288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0861 -0.7472 0.6519 2.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2285 -119.8136 -132.1116 6.9064 -3.5022 -2.6888

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