GENERAL INFO

Title: 000251250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O3
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: -852.244211605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5013 -0.5744 1.0708 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9244 -113.0075 -118.9493 -6.1543 -3.7595 0.2967

JOB |

Energies

Energy Value Units
SCF Done: -852.244099506 Eh
Zero-point correction 0.435184 Eh
Thermal correction to Energy 0.456859 Eh
Thermal correction to Enthalpy 0.457803 Eh
Thermal correction to Gibbs Free Energy 0.379883 Eh
Sum of electronic and zero-point Energies -851.808915 Eh
Sum of electronic and thermal Energies -851.787241 Eh
Sum of electronic and thermal Enthalpies -851.786296 Eh
Sum of electronic and thermal Free Energies -851.864216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4951 1.4099 -1.2242 1.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5543 -118.2801 -116.2061 2.9364 5.8132 -1.4751

Report data Creative Commons License
This HTML file Creative Commons License