GENERAL INFO

Title: 000115839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 O 1
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: -662.653154677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1019 -1.8015 -0.2115 1.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3758 -102.7357 -97.4549 7.2740 0.4114 -3.5227

JOB |

Energies

Energy Value Units
SCF Done: -662.653082311 Eh
Zero-point correction 0.392597 Eh
Thermal correction to Energy 0.413719 Eh
Thermal correction to Enthalpy 0.414663 Eh
Thermal correction to Gibbs Free Energy 0.339756 Eh
Sum of electronic and zero-point Energies -662.260485 Eh
Sum of electronic and thermal Energies -662.239364 Eh
Sum of electronic and thermal Enthalpies -662.238419 Eh
Sum of electronic and thermal Free Energies -662.313327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0944 -1.7806 0.3469 1.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3267 -102.1859 -98.0323 -7.3406 0.9618 3.9220

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