GENERAL INFO

Title: 000093119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59533
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: -698.588114442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5540 1.4003 0.8399 2.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3942 -102.2602 -98.8082 11.5198 8.7651 -1.9208

JOB |

Energies

Energy Value Units
SCF Done: -698.588117117 Eh
Zero-point correction 0.370454 Eh
Thermal correction to Energy 0.390824 Eh
Thermal correction to Enthalpy 0.391768 Eh
Thermal correction to Gibbs Free Energy 0.316096 Eh
Sum of electronic and zero-point Energies -698.217664 Eh
Sum of electronic and thermal Energies -698.197293 Eh
Sum of electronic and thermal Enthalpies -698.196349 Eh
Sum of electronic and thermal Free Energies -698.272021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5572 1.3924 0.8469 2.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5350 -102.2667 -98.8383 11.5396 8.8545 -1.9457

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