GENERAL INFO

Title: 4_5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/501099
Program: Gaussian 16 ES64L-G16RevC.01
Author: Lin, Audrey: Ahmed, Yusef: Tantillo, Dean
Formula: C15H25
Calculation type: Geometry optimization Minimum
Method(s): mpw1pw91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -586.284427304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0270 3.8503 1.3233 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7856 -71.4724 -85.7838 7.1423 -0.4417 1.2165

JOB |

Energies

Energy Value Units
SCF Done: -586.284427304 Eh
Zero-point correction 0.369215 Eh
Thermal correction to Energy 0.384954 Eh
Thermal correction to Enthalpy 0.385898 Eh
Thermal correction to Gibbs Free Energy 0.327294 Eh
Sum of electronic and zero-point Energies -585.915212 Eh
Sum of electronic and thermal Energies -585.899474 Eh
Sum of electronic and thermal Enthalpies -585.898530 Eh
Sum of electronic and thermal Free Energies -585.957133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0270 3.8503 1.3233 6.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7856 -71.4724 -85.7838 7.1423 -0.4417 1.2165

Report data Creative Commons License
This HTML file Creative Commons License