GENERAL INFO

Title: /benchmark TS1_mpw1pw91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319917
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization TS
Method(s): UmPW1PW91
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: -772.569484865 Eh

Spin

S^2

S**2 before annihilation = 0.8133

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7217 3.7796 0.4613 6.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7926 -114.0620 -106.1323 -11.3207 1.7170 -1.2852

JOB |

Energies

Energy Value Units
SCF Done: -772.569484865 Eh
Zero-point correction 0.340930 Eh
Thermal correction to Energy 0.356160 Eh
Thermal correction to Enthalpy 0.357105 Eh
Thermal correction to Gibbs Free Energy 0.299255 Eh
Sum of electronic and zero-point Energies -772.228555 Eh
Sum of electronic and thermal Energies -772.213324 Eh
Sum of electronic and thermal Enthalpies -772.212380 Eh
Sum of electronic and thermal Free Energies -772.270229 Eh

Spin

S^2

S**2 before annihilation = 0.8133

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7217 3.7796 0.4613 6.0657

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7926 -114.0620 -106.1323 -11.3207 1.7170 -1.2852

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