GENERAL INFO

Title: 000074347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -698.376453716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4824 -1.3503 -2.3192 3.0658

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0959 -99.5537 -111.3673 -3.8777 -6.1777 -3.1989

JOB |

Energies

Energy Value Units
SCF Done: -698.376342210 Eh
Zero-point correction 0.354957 Eh
Thermal correction to Energy 0.375151 Eh
Thermal correction to Enthalpy 0.376095 Eh
Thermal correction to Gibbs Free Energy 0.305068 Eh
Sum of electronic and zero-point Energies -698.021385 Eh
Sum of electronic and thermal Energies -698.001192 Eh
Sum of electronic and thermal Enthalpies -698.000247 Eh
Sum of electronic and thermal Free Energies -698.071274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4492 -1.6971 2.1034 3.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8588 -100.8099 -110.5014 4.6678 -5.4429 4.9752

Report data Creative Commons License
This HTML file Creative Commons License