GENERAL INFO

Title: /benchmark P1_wb97xd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319916
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: -772.587603761 Eh

Spin

S^2

S**2 before annihilation = 0.7646

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9130 3.6640 -0.1301 5.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7807 -113.8916 -106.3437 -10.2177 2.8127 0.3829

JOB |

Energies

Energy Value Units
SCF Done: -772.587603761 Eh
Zero-point correction 0.345989 Eh
Thermal correction to Energy 0.360910 Eh
Thermal correction to Enthalpy 0.361854 Eh
Thermal correction to Gibbs Free Energy 0.304463 Eh
Sum of electronic and zero-point Energies -772.241615 Eh
Sum of electronic and thermal Energies -772.226694 Eh
Sum of electronic and thermal Enthalpies -772.225750 Eh
Sum of electronic and thermal Free Energies -772.283140 Eh

Spin

S^2

S**2 before annihilation = 0.7646

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9130 3.6640 -0.1301 5.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7807 -113.8916 -106.3437 -10.2177 2.8127 0.3829

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