GENERAL INFO

Title: 000279113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N
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: -559.536363901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4806 -3.8245 -1.6769 4.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8080 -100.4517 -81.1232 1.1029 1.9947 -5.4798

JOB |

Energies

Energy Value Units
SCF Done: -559.536397236 Eh
Zero-point correction 0.264063 Eh
Thermal correction to Energy 0.278698 Eh
Thermal correction to Enthalpy 0.279643 Eh
Thermal correction to Gibbs Free Energy 0.221544 Eh
Sum of electronic and zero-point Energies -559.272334 Eh
Sum of electronic and thermal Energies -559.257699 Eh
Sum of electronic and thermal Enthalpies -559.256755 Eh
Sum of electronic and thermal Free Energies -559.314853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 -4.1474 0.5492 4.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4556 -102.6901 -79.8270 -0.7706 1.3645 -0.7255

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