GENERAL INFO

Title: 000213969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128201
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H23N
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: -639.233567416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7272 0.1248 0.4217 0.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4299 -93.0614 -104.5061 -0.4884 -1.7904 -2.5796

JOB |

Energies

Energy Value Units
SCF Done: -639.233509007 Eh
Zero-point correction 0.345915 Eh
Thermal correction to Energy 0.361758 Eh
Thermal correction to Enthalpy 0.362702 Eh
Thermal correction to Gibbs Free Energy 0.301494 Eh
Sum of electronic and zero-point Energies -638.887594 Eh
Sum of electronic and thermal Energies -638.871751 Eh
Sum of electronic and thermal Enthalpies -638.870807 Eh
Sum of electronic and thermal Free Energies -638.932015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7144 0.0820 -0.4530 0.8499

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7908 -92.8822 -104.5895 0.5517 -2.0131 2.0958

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