GENERAL INFO

Title: 000079100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -407.301740458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1315 0.0615 -0.7261 0.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7302 -62.7328 -63.2144 1.4587 -0.1072 0.3504

JOB |

Energies

Energy Value Units
SCF Done: -407.301748276 Eh
Zero-point correction 0.242695 Eh
Thermal correction to Energy 0.253674 Eh
Thermal correction to Enthalpy 0.254618 Eh
Thermal correction to Gibbs Free Energy 0.205926 Eh
Sum of electronic and zero-point Energies -407.059053 Eh
Sum of electronic and thermal Energies -407.048074 Eh
Sum of electronic and thermal Enthalpies -407.047130 Eh
Sum of electronic and thermal Free Energies -407.095822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1272 0.0393 0.7283 0.7404

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7167 -62.7287 -63.2691 -1.4389 -0.1720 -0.3509

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