GENERAL INFO

Title: /benchmark R_mpw1pw91
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319914
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: -772.592803876 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4692 4.1476 0.6171 5.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9520 -114.8296 -106.2901 -9.0390 1.6621 -1.4716

JOB |

Energies

Energy Value Units
SCF Done: -772.592803876 Eh
Zero-point correction 0.341395 Eh
Thermal correction to Energy 0.357518 Eh
Thermal correction to Enthalpy 0.358463 Eh
Thermal correction to Gibbs Free Energy 0.298229 Eh
Sum of electronic and zero-point Energies -772.251409 Eh
Sum of electronic and thermal Energies -772.235285 Eh
Sum of electronic and thermal Enthalpies -772.234341 Eh
Sum of electronic and thermal Free Energies -772.294575 Eh

Spin

S^2

S**2 before annihilation = 0.7860

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4692 4.1476 0.6171 5.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9521 -114.8296 -106.2901 -9.0390 1.6620 -1.4716

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