GENERAL INFO

Title: 000172807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -736.656463591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8587 -0.8540 1.7381 2.1184

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7345 -107.9741 -106.5549 -3.3815 3.9271 2.2885

JOB |

Energies

Energy Value Units
SCF Done: -736.656459784 Eh
Zero-point correction 0.378510 Eh
Thermal correction to Energy 0.398292 Eh
Thermal correction to Enthalpy 0.399236 Eh
Thermal correction to Gibbs Free Energy 0.329842 Eh
Sum of electronic and zero-point Energies -736.277950 Eh
Sum of electronic and thermal Energies -736.258168 Eh
Sum of electronic and thermal Enthalpies -736.257224 Eh
Sum of electronic and thermal Free Energies -736.326618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7330 1.0633 -1.6797 2.1188

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9579 -109.0052 -106.4491 1.9262 -3.5440 2.7569

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