GENERAL INFO

Title: 000122360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 33 N 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: -645.217995435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 0.4258 -0.9871 1.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4658 -106.8923 -103.8784 2.8127 -8.3795 2.1569

JOB |

Energies

Energy Value Units
SCF Done: -645.217983840 Eh
Zero-point correction 0.453335 Eh
Thermal correction to Energy 0.475679 Eh
Thermal correction to Enthalpy 0.476623 Eh
Thermal correction to Gibbs Free Energy 0.398429 Eh
Sum of electronic and zero-point Energies -644.764649 Eh
Sum of electronic and thermal Energies -644.742305 Eh
Sum of electronic and thermal Enthalpies -644.741361 Eh
Sum of electronic and thermal Free Energies -644.819555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0193 0.4118 -0.9931 1.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4095 -106.8535 -103.9924 2.6896 -8.4189 2.2411

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