GENERAL INFO

Title: P3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319903
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C19H27O
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -815.098492882 Eh

Spin

S^2

S**2 before annihilation = 0.7686

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2146 3.7640 0.3298 4.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4656 -131.7102 -119.8888 14.5548 3.0497 -1.3421

JOB |

Energies

Energy Value Units
SCF Done: -815.098492882 Eh
Zero-point correction 0.422996 Eh
Thermal correction to Energy 0.441684 Eh
Thermal correction to Enthalpy 0.442628 Eh
Thermal correction to Gibbs Free Energy 0.377822 Eh
Sum of electronic and zero-point Energies -814.675497 Eh
Sum of electronic and thermal Energies -814.656809 Eh
Sum of electronic and thermal Enthalpies -814.655864 Eh
Sum of electronic and thermal Free Energies -814.720671 Eh

Spin

S^2

S**2 before annihilation = 0.7686

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2146 3.7640 0.3298 4.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4656 -131.7101 -119.8887 14.5548 3.0497 -1.3421

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