GENERAL INFO

Title: 000226705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O
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: -698.372302254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3755 1.0510 0.0034 1.1161

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4372 -101.3108 -107.8237 5.6970 -0.2451 -0.3916

JOB |

Energies

Energy Value Units
SCF Done: -698.372272028 Eh
Zero-point correction 0.358930 Eh
Thermal correction to Energy 0.376948 Eh
Thermal correction to Enthalpy 0.377892 Eh
Thermal correction to Gibbs Free Energy 0.314567 Eh
Sum of electronic and zero-point Energies -698.013342 Eh
Sum of electronic and thermal Energies -697.995324 Eh
Sum of electronic and thermal Enthalpies -697.994380 Eh
Sum of electronic and thermal Free Energies -698.057705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3589 -1.0566 0.0115 1.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6079 -101.0805 -107.8272 5.8520 -0.0224 0.2043

Report data Creative Commons License
This HTML file Creative Commons License