GENERAL INFO

Title: 000246485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28O3
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: -965.220616836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1052 1.4246 1.2078 4.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7907 -141.9130 -131.3766 -15.6248 -0.6241 7.7047

JOB |

Energies

Energy Value Units
SCF Done: -965.220622844 Eh
Zero-point correction 0.433428 Eh
Thermal correction to Energy 0.454288 Eh
Thermal correction to Enthalpy 0.455233 Eh
Thermal correction to Gibbs Free Energy 0.385793 Eh
Sum of electronic and zero-point Energies -964.787195 Eh
Sum of electronic and thermal Energies -964.766334 Eh
Sum of electronic and thermal Enthalpies -964.765390 Eh
Sum of electronic and thermal Free Energies -964.834830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1042 -1.4254 1.2100 4.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2309 -142.2881 -131.2478 -15.9145 0.8642 -7.5646

Report data Creative Commons License
This HTML file Creative Commons License