GENERAL INFO

Title: 000278518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17N
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: -445.353437371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2927 3.0299 -0.4597 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2417 -74.0641 -66.1689 -11.6677 2.3143 2.1885

JOB |

Energies

Energy Value Units
SCF Done: -445.353422936 Eh
Zero-point correction 0.244221 Eh
Thermal correction to Energy 0.258366 Eh
Thermal correction to Enthalpy 0.259310 Eh
Thermal correction to Gibbs Free Energy 0.202181 Eh
Sum of electronic and zero-point Energies -445.109201 Eh
Sum of electronic and thermal Energies -445.095057 Eh
Sum of electronic and thermal Enthalpies -445.094113 Eh
Sum of electronic and thermal Free Energies -445.151242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2545 3.0747 0.4344 4.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9792 -74.9362 -66.1364 12.5363 2.2644 -2.1903

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