GENERAL INFO

Title: /benchmark TS1_wb97xd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319919
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization TS
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: -772.512979475 Eh

Spin

S^2

S**2 before annihilation = 0.8188

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5345 3.7691 0.5467 5.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0203 -114.5037 -106.3569 -11.1228 1.2548 -1.6697

JOB |

Energies

Energy Value Units
SCF Done: -772.512979475 Eh
Zero-point correction 0.341933 Eh
Thermal correction to Energy 0.357049 Eh
Thermal correction to Enthalpy 0.357993 Eh
Thermal correction to Gibbs Free Energy 0.300365 Eh
Sum of electronic and zero-point Energies -772.171047 Eh
Sum of electronic and thermal Energies -772.155930 Eh
Sum of electronic and thermal Enthalpies -772.154986 Eh
Sum of electronic and thermal Free Energies -772.212615 Eh

Spin

S^2

S**2 before annihilation = 0.8188

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5345 3.7691 0.5467 5.9218

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0203 -114.5037 -106.3569 -11.1228 1.2548 -1.6697

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