GENERAL INFO

Title: 000096670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64148
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -959.249477925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0664 0.3363 0.3159 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6230 -118.4771 -129.9455 -9.6486 10.3244 -2.9213

JOB |

Energies

Energy Value Units
SCF Done: -959.249391912 Eh
Zero-point correction 0.318214 Eh
Thermal correction to Energy 0.338204 Eh
Thermal correction to Enthalpy 0.339148 Eh
Thermal correction to Gibbs Free Energy 0.267380 Eh
Sum of electronic and zero-point Energies -958.931178 Eh
Sum of electronic and thermal Energies -958.911188 Eh
Sum of electronic and thermal Enthalpies -958.910244 Eh
Sum of electronic and thermal Free Energies -958.982012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0520 0.3548 -0.3851 2.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1763 -118.4674 -130.0682 10.1573 9.6666 1.7910

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