GENERAL INFO

Title: R2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319901
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: -815.107734157 Eh

Spin

S^2

S**2 before annihilation = 0.7777

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -0.3719 -1.2595 1.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2231 -121.3575 -121.6134 -4.9356 -7.4806 3.9087

JOB |

Energies

Energy Value Units
SCF Done: -815.107734157 Eh
Zero-point correction 0.420963 Eh
Thermal correction to Energy 0.440446 Eh
Thermal correction to Enthalpy 0.441390 Eh
Thermal correction to Gibbs Free Energy 0.374659 Eh
Sum of electronic and zero-point Energies -814.686771 Eh
Sum of electronic and thermal Energies -814.667288 Eh
Sum of electronic and thermal Enthalpies -814.666344 Eh
Sum of electronic and thermal Free Energies -814.733075 Eh

Spin

S^2

S**2 before annihilation = 0.7777

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0362 -0.3719 -1.2595 1.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2231 -121.3575 -121.6134 -4.9356 -7.4806 3.9087

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