GENERAL INFO

Title: /benchmark R_b3lyp
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319913
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
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: -772.803953955 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4152 4.1185 0.6763 5.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3046 -116.1239 -107.0180 -8.9863 1.1235 -1.6461

JOB |

Energies

Energy Value Units
SCF Done: -772.803953955 Eh
Zero-point correction 0.339473 Eh
Thermal correction to Energy 0.355518 Eh
Thermal correction to Enthalpy 0.356462 Eh
Thermal correction to Gibbs Free Energy 0.296455 Eh
Sum of electronic and zero-point Energies -772.464481 Eh
Sum of electronic and thermal Energies -772.448436 Eh
Sum of electronic and thermal Enthalpies -772.447492 Eh
Sum of electronic and thermal Free Energies -772.507499 Eh

Spin

S^2

S**2 before annihilation = 0.7759

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4152 4.1185 0.6763 5.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3047 -116.1240 -107.0180 -8.9863 1.1235 -1.6461

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