GENERAL INFO

Title: 000189712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116880
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: -586.335857675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0314 -0.0709 0.0957 0.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7306 -92.8498 -96.2703 0.1264 -0.0717 -0.1722

JOB |

Energies

Energy Value Units
SCF Done: -586.335768544 Eh
Zero-point correction 0.368329 Eh
Thermal correction to Energy 0.386046 Eh
Thermal correction to Enthalpy 0.386990 Eh
Thermal correction to Gibbs Free Energy 0.322781 Eh
Sum of electronic and zero-point Energies -585.967440 Eh
Sum of electronic and thermal Energies -585.949722 Eh
Sum of electronic and thermal Enthalpies -585.948778 Eh
Sum of electronic and thermal Free Energies -586.012988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 -0.0138 0.1184 0.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7294 -93.8420 -95.2821 0.0845 -0.1042 -1.5650

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