GENERAL INFO

Title: /benchmark R_pbe0
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/319923
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C16H21O2
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE
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: -771.916159673 Eh

Spin

S^2

S**2 before annihilation = 0.7843

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4843 4.1202 0.6103 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0557 -115.0768 -106.5536 -9.0531 1.5954 -1.4412

JOB |

Energies

Energy Value Units
SCF Done: -771.916159673 Eh
Zero-point correction 0.341240 Eh
Thermal correction to Energy 0.357327 Eh
Thermal correction to Enthalpy 0.358271 Eh
Thermal correction to Gibbs Free Energy 0.298140 Eh
Sum of electronic and zero-point Energies -771.574920 Eh
Sum of electronic and thermal Energies -771.558832 Eh
Sum of electronic and thermal Enthalpies -771.557888 Eh
Sum of electronic and thermal Free Energies -771.618020 Eh

Spin

S^2

S**2 before annihilation = 0.7843

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4843 4.1202 0.6103 5.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0557 -115.0768 -106.5537 -9.0531 1.5954 -1.4412

Report data Creative Commons License
This HTML file Creative Commons License