GENERAL INFO

Title: BioPostD1cyc_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320219
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C15H25
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
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: -586.306794001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4083 -0.7031 -0.9908 2.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2355 -80.3689 -80.5780 1.6988 0.5790 1.6368

JOB |

Energies

Energy Value Units
SCF Done: -586.306794001 Eh
Zero-point correction 0.371534 Eh
Thermal correction to Energy 0.386540 Eh
Thermal correction to Enthalpy 0.387484 Eh
Thermal correction to Gibbs Free Energy 0.331636 Eh
Sum of electronic and zero-point Energies -585.935260 Eh
Sum of electronic and thermal Energies -585.920254 Eh
Sum of electronic and thermal Enthalpies -585.919310 Eh
Sum of electronic and thermal Free Energies -585.975158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4083 -0.7031 -0.9908 2.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2355 -80.3689 -80.5780 1.6988 0.5790 1.6368

Report data Creative Commons License
This HTML file Creative Commons License