GENERAL INFO

Title: P4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319907
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: -815.080246087 Eh

Spin

S^2

S**2 before annihilation = 0.7556

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 0.6815 -1.5352 1.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5442 -122.8520 -121.2215 -1.6299 -8.3851 3.4716

JOB |

Energies

Energy Value Units
SCF Done: -815.080246087 Eh
Zero-point correction 0.420035 Eh
Thermal correction to Energy 0.439659 Eh
Thermal correction to Enthalpy 0.440603 Eh
Thermal correction to Gibbs Free Energy 0.374246 Eh
Sum of electronic and zero-point Energies -814.660211 Eh
Sum of electronic and thermal Energies -814.640588 Eh
Sum of electronic and thermal Enthalpies -814.639643 Eh
Sum of electronic and thermal Free Energies -814.706000 Eh

Spin

S^2

S**2 before annihilation = 0.7556

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0294 0.6815 -1.5352 1.6799

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5443 -122.8520 -121.2215 -1.6299 -8.3851 3.4716

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