GENERAL INFO

Title: 000018510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13475
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: -698.589963994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8990 -0.7664 -1.0322 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8636 -94.3792 -102.1931 9.5091 6.3458 0.1731

JOB |

Energies

Energy Value Units
SCF Done: -698.589968180 Eh
Zero-point correction 0.371256 Eh
Thermal correction to Energy 0.391870 Eh
Thermal correction to Enthalpy 0.392814 Eh
Thermal correction to Gibbs Free Energy 0.317641 Eh
Sum of electronic and zero-point Energies -698.218712 Eh
Sum of electronic and thermal Energies -698.198098 Eh
Sum of electronic and thermal Enthalpies -698.197154 Eh
Sum of electronic and thermal Free Energies -698.272327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8976 0.7924 1.0150 2.2932

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5202 -94.3612 -102.2147 -9.8048 -6.2775 -0.0625

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