GENERAL INFO

Title: 000128994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 3
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: -958.031710885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9926 -5.2730 -0.5744 6.0902

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7664 -137.2191 -129.2612 -12.4138 0.2617 -1.1682

JOB |

Energies

Energy Value Units
SCF Done: -958.031737701 Eh
Zero-point correction 0.295744 Eh
Thermal correction to Energy 0.314614 Eh
Thermal correction to Enthalpy 0.315558 Eh
Thermal correction to Gibbs Free Energy 0.249017 Eh
Sum of electronic and zero-point Energies -957.735994 Eh
Sum of electronic and thermal Energies -957.717124 Eh
Sum of electronic and thermal Enthalpies -957.716179 Eh
Sum of electronic and thermal Free Energies -957.782721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0634 -5.2596 -0.2097 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4886 -137.1438 -129.1430 -13.2378 0.9596 -0.4027

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