GENERAL INFO

Title: 000113198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -698.526805778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1952 -1.7184 -0.5006 2.1522

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1767 -90.1534 -98.1705 -2.6986 2.4123 1.2138

JOB |

Energies

Energy Value Units
SCF Done: -698.526800476 Eh
Zero-point correction 0.369028 Eh
Thermal correction to Energy 0.390046 Eh
Thermal correction to Enthalpy 0.390990 Eh
Thermal correction to Gibbs Free Energy 0.314789 Eh
Sum of electronic and zero-point Energies -698.157772 Eh
Sum of electronic and thermal Energies -698.136754 Eh
Sum of electronic and thermal Enthalpies -698.135810 Eh
Sum of electronic and thermal Free Energies -698.212012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0909 -1.7779 -0.5305 2.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5203 -89.9559 -98.0270 -2.1013 2.3654 1.3011

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