GENERAL INFO

Title: /benchmark P1_mpw1pw91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319912
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization Minimum
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: -772.641728833 Eh

Spin

S^2

S**2 before annihilation = 0.7653

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8808 3.6167 -0.1048 5.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4118 -113.3703 -106.0408 -10.1607 2.7116 0.3214

JOB |

Energies

Energy Value Units
SCF Done: -772.641728833 Eh
Zero-point correction 0.344766 Eh
Thermal correction to Energy 0.359821 Eh
Thermal correction to Enthalpy 0.360765 Eh
Thermal correction to Gibbs Free Energy 0.303108 Eh
Sum of electronic and zero-point Energies -772.296963 Eh
Sum of electronic and thermal Energies -772.281908 Eh
Sum of electronic and thermal Enthalpies -772.280963 Eh
Sum of electronic and thermal Free Energies -772.338621 Eh

Spin

S^2

S**2 before annihilation = 0.7653

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8808 3.6167 -0.1048 5.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4119 -113.3704 -106.0409 -10.1607 2.7116 0.3214

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