GENERAL INFO

Title: BioPostD1_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320220
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: -586.285377389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4822 3.3716 -1.2010 7.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9942 -76.3831 -81.9765 7.5893 -2.2271 -3.5226

JOB |

Energies

Energy Value Units
SCF Done: -586.285377389 Eh
Zero-point correction 0.368030 Eh
Thermal correction to Energy 0.384344 Eh
Thermal correction to Enthalpy 0.385288 Eh
Thermal correction to Gibbs Free Energy 0.325652 Eh
Sum of electronic and zero-point Energies -585.917347 Eh
Sum of electronic and thermal Energies -585.901034 Eh
Sum of electronic and thermal Enthalpies -585.900090 Eh
Sum of electronic and thermal Free Energies -585.959725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4822 3.3716 -1.2010 7.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9942 -76.3831 -81.9765 7.5893 -2.2271 -3.5226

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