GENERAL INFO

Title: 000193821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115773
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: -959.224384434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6087 4.5101 0.0720 4.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2741 -110.6034 -135.8199 -15.4947 -1.5880 -0.9701

JOB |

Energies

Energy Value Units
SCF Done: -959.224368478 Eh
Zero-point correction 0.316528 Eh
Thermal correction to Energy 0.337317 Eh
Thermal correction to Enthalpy 0.338261 Eh
Thermal correction to Gibbs Free Energy 0.265331 Eh
Sum of electronic and zero-point Energies -958.907840 Eh
Sum of electronic and thermal Energies -958.887052 Eh
Sum of electronic and thermal Enthalpies -958.886107 Eh
Sum of electronic and thermal Free Energies -958.959037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7032 4.4903 0.2462 4.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8092 -110.5491 -135.7730 -14.8007 -2.3010 0.5498

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