GENERAL INFO

Title: 000109023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 2
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: -739.063365200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5305 1.0604 -1.6150 2.0036

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8793 -107.7864 -111.1812 3.8041 -1.5198 6.9628

JOB |

Energies

Energy Value Units
SCF Done: -739.063303879 Eh
Zero-point correction 0.420934 Eh
Thermal correction to Energy 0.443307 Eh
Thermal correction to Enthalpy 0.444251 Eh
Thermal correction to Gibbs Free Energy 0.364294 Eh
Sum of electronic and zero-point Energies -738.642370 Eh
Sum of electronic and thermal Energies -738.619997 Eh
Sum of electronic and thermal Enthalpies -738.619053 Eh
Sum of electronic and thermal Free Energies -738.699009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4824 -1.0374 -1.6447 2.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4934 -107.9087 -111.7325 3.8121 1.3019 -7.0760

Report data Creative Commons License
This HTML file Creative Commons License