GENERAL INFO

Title: 000244471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O2
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: -890.054319326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1981 -1.7494 -0.2975 1.7855

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5194 -128.2148 -126.3075 -2.1040 1.4705 2.4432

JOB |

Energies

Energy Value Units
SCF Done: -890.054244323 Eh
Zero-point correction 0.423400 Eh
Thermal correction to Energy 0.446376 Eh
Thermal correction to Enthalpy 0.447320 Eh
Thermal correction to Gibbs Free Energy 0.365109 Eh
Sum of electronic and zero-point Energies -889.630845 Eh
Sum of electronic and thermal Energies -889.607868 Eh
Sum of electronic and thermal Enthalpies -889.606924 Eh
Sum of electronic and thermal Free Energies -889.689135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2013 -1.7658 -0.1740 1.7857

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7028 -126.6988 -127.6241 2.2667 1.9850 -2.4472

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