GENERAL INFO

Title: 000236452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O3
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: -772.476946649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3396 -0.3810 0.5471 2.4328

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0299 -106.3297 -100.0276 -1.8934 -3.1436 -5.2576

JOB |

Energies

Energy Value Units
SCF Done: -772.477059522 Eh
Zero-point correction 0.354006 Eh
Thermal correction to Energy 0.373826 Eh
Thermal correction to Enthalpy 0.374770 Eh
Thermal correction to Gibbs Free Energy 0.303374 Eh
Sum of electronic and zero-point Energies -772.123054 Eh
Sum of electronic and thermal Energies -772.103234 Eh
Sum of electronic and thermal Enthalpies -772.102289 Eh
Sum of electronic and thermal Free Energies -772.173685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3653 -0.3046 0.4802 2.4327

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2220 -106.3342 -100.0343 -1.7754 -3.0102 -5.3790

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