GENERAL INFO

Title: 000247871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N
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: -521.488003529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4604 1.1773 2.2002 2.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5504 -81.0984 -80.5638 -0.7288 -0.7496 2.3960

JOB |

Energies

Energy Value Units
SCF Done: -521.487966713 Eh
Zero-point correction 0.257731 Eh
Thermal correction to Energy 0.271017 Eh
Thermal correction to Enthalpy 0.271961 Eh
Thermal correction to Gibbs Free Energy 0.217013 Eh
Sum of electronic and zero-point Energies -521.230236 Eh
Sum of electronic and thermal Energies -521.216950 Eh
Sum of electronic and thermal Enthalpies -521.216005 Eh
Sum of electronic and thermal Free Energies -521.270954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 2.5042 0.0748 2.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4960 -78.8034 -83.0445 -0.6570 0.2245 -1.0986

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