GENERAL INFO

Title: 000219386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20O2
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: -885.306944138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8479 -0.2929 -0.9036 3.9634

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2792 -110.3670 -125.0814 22.0816 -3.8133 -3.4335

JOB |

Energies

Energy Value Units
SCF Done: -885.306882881 Eh
Zero-point correction 0.335086 Eh
Thermal correction to Energy 0.354824 Eh
Thermal correction to Enthalpy 0.355768 Eh
Thermal correction to Gibbs Free Energy 0.282555 Eh
Sum of electronic and zero-point Energies -884.971797 Eh
Sum of electronic and thermal Energies -884.952059 Eh
Sum of electronic and thermal Enthalpies -884.951115 Eh
Sum of electronic and thermal Free Energies -885.024327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5412 -1.7358 0.3969 3.9637

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9363 -126.7758 -126.1272 -12.1514 -0.3318 -1.6106

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