GENERAL INFO

Title: 000090592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: -736.632094422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 1.8387 -0.3817 2.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6084 -103.9233 -104.5830 -13.2804 3.9203 -0.8100

JOB |

Energies

Energy Value Units
SCF Done: -736.632052707 Eh
Zero-point correction 0.374708 Eh
Thermal correction to Energy 0.396576 Eh
Thermal correction to Enthalpy 0.397521 Eh
Thermal correction to Gibbs Free Energy 0.319949 Eh
Sum of electronic and zero-point Energies -736.257345 Eh
Sum of electronic and thermal Energies -736.235476 Eh
Sum of electronic and thermal Enthalpies -736.234532 Eh
Sum of electronic and thermal Free Energies -736.312103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8159 1.9200 -0.3675 2.1183

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3652 -106.2539 -104.5642 -13.2971 3.9528 -0.4915

Report data Creative Commons License
This HTML file Creative Commons License