GENERAL INFO

Title: /benchmark R_wb97xd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319920
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
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: -772.540704591 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4482 4.2013 0.6799 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9491 -115.4420 -106.5488 -9.0491 1.3596 -1.6679

JOB |

Energies

Energy Value Units
SCF Done: -772.540704591 Eh
Zero-point correction 0.342467 Eh
Thermal correction to Energy 0.358456 Eh
Thermal correction to Enthalpy 0.359400 Eh
Thermal correction to Gibbs Free Energy 0.299427 Eh
Sum of electronic and zero-point Energies -772.198238 Eh
Sum of electronic and thermal Energies -772.182249 Eh
Sum of electronic and thermal Enthalpies -772.181305 Eh
Sum of electronic and thermal Free Energies -772.241278 Eh

Spin

S^2

S**2 before annihilation = 0.7854

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4482 4.2014 0.6799 5.4776

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9492 -115.4420 -106.5489 -9.0492 1.3596 -1.6679

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