GENERAL INFO

Title: R
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319910
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
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: -772.420182355 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4548 4.0714 0.6359 5.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5838 -115.9831 -107.6636 -8.9440 1.5299 -1.5326

JOB |

Energies

Energy Value Units
SCF Done: -772.420182355 Eh
Zero-point correction 0.341958 Eh
Thermal correction to Energy 0.357940 Eh
Thermal correction to Enthalpy 0.358884 Eh
Thermal correction to Gibbs Free Energy 0.299058 Eh
Sum of electronic and zero-point Energies -772.078224 Eh
Sum of electronic and thermal Energies -772.062242 Eh
Sum of electronic and thermal Enthalpies -772.061298 Eh
Sum of electronic and thermal Free Energies -772.121124 Eh

Spin

S^2

S**2 before annihilation = 0.7757

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4548 4.0714 0.6359 5.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5838 -115.9831 -107.6636 -8.9440 1.5299 -1.5326

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