GENERAL INFO

Title: 000230200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O2
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: -697.385172395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5402 0.9451 -1.0102 2.8925

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3489 -100.2104 -98.2606 -0.8068 -1.1428 -1.2253

JOB |

Energies

Energy Value Units
SCF Done: -697.385117754 Eh
Zero-point correction 0.351587 Eh
Thermal correction to Energy 0.368918 Eh
Thermal correction to Enthalpy 0.369862 Eh
Thermal correction to Gibbs Free Energy 0.307756 Eh
Sum of electronic and zero-point Energies -697.033531 Eh
Sum of electronic and thermal Energies -697.016200 Eh
Sum of electronic and thermal Enthalpies -697.015256 Eh
Sum of electronic and thermal Free Energies -697.077361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5256 0.9996 0.9940 2.8924

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7189 -100.1298 -98.4515 0.6172 -1.2087 1.2799

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