GENERAL INFO

Title: 000029408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26
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: -586.362545569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2095 0.0451 -0.0011 0.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0994 -95.4200 -95.9421 -0.4397 0.2446 -0.1655

JOB |

Energies

Energy Value Units
SCF Done: -586.362580793 Eh
Zero-point correction 0.375046 Eh
Thermal correction to Energy 0.389982 Eh
Thermal correction to Enthalpy 0.390926 Eh
Thermal correction to Gibbs Free Energy 0.335943 Eh
Sum of electronic and zero-point Energies -585.987534 Eh
Sum of electronic and thermal Energies -585.972599 Eh
Sum of electronic and thermal Enthalpies -585.971655 Eh
Sum of electronic and thermal Free Energies -586.026638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2102 -0.0413 0.0066 0.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1265 -95.3969 -95.9320 -0.4227 -0.2291 0.1747

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