GENERAL INFO

Title: 000273537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18O3
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: -959.247504499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2267 -2.4191 0.6461 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3046 -120.3278 -126.7673 -7.1370 0.9363 4.2932

JOB |

Energies

Energy Value Units
SCF Done: -959.247595608 Eh
Zero-point correction 0.323418 Eh
Thermal correction to Energy 0.340456 Eh
Thermal correction to Enthalpy 0.341400 Eh
Thermal correction to Gibbs Free Energy 0.278212 Eh
Sum of electronic and zero-point Energies -958.924177 Eh
Sum of electronic and thermal Energies -958.907139 Eh
Sum of electronic and thermal Enthalpies -958.906195 Eh
Sum of electronic and thermal Free Energies -958.969383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1573 2.3986 -0.8251 2.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3850 -120.0128 -127.2869 7.1506 -0.7521 4.3385

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