GENERAL INFO

Title: 000249596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H30O2
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: -853.189474616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0001 1.2113 1.2113

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8425 -124.7934 -121.3188 7.4260 -0.0015 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -853.189499760 Eh
Zero-point correction 0.436929 Eh
Thermal correction to Energy 0.459291 Eh
Thermal correction to Enthalpy 0.460236 Eh
Thermal correction to Gibbs Free Energy 0.388667 Eh
Sum of electronic and zero-point Energies -852.752571 Eh
Sum of electronic and thermal Energies -852.730208 Eh
Sum of electronic and thermal Enthalpies -852.729264 Eh
Sum of electronic and thermal Free Energies -852.800832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0001 -1.2114 1.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3253 -124.3107 -121.3537 -7.5390 0.0015 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License