GENERAL INFO

Title: 000143220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30
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: -626.818023530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0281 0.0056 0.0485 0.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4795 -103.3132 -103.4883 0.0185 0.0141 -0.2055

JOB |

Energies

Energy Value Units
SCF Done: -626.818068699 Eh
Zero-point correction 0.426613 Eh
Thermal correction to Energy 0.443791 Eh
Thermal correction to Enthalpy 0.444736 Eh
Thermal correction to Gibbs Free Energy 0.381431 Eh
Sum of electronic and zero-point Energies -626.391456 Eh
Sum of electronic and thermal Energies -626.374277 Eh
Sum of electronic and thermal Enthalpies -626.373333 Eh
Sum of electronic and thermal Free Energies -626.436638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0280 0.0129 0.0469 0.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4799 -103.3801 -103.4202 0.0219 0.0166 -0.2231

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