GENERAL INFO

Title: 000221010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21N
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: -485.804825160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1853 -0.2815 3.8609 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5123 -74.2672 -88.0273 -0.3082 4.8552 1.0453

JOB |

Energies

Energy Value Units
SCF Done: -485.804773854 Eh
Zero-point correction 0.294900 Eh
Thermal correction to Energy 0.310392 Eh
Thermal correction to Enthalpy 0.311336 Eh
Thermal correction to Gibbs Free Energy 0.254242 Eh
Sum of electronic and zero-point Energies -485.509874 Eh
Sum of electronic and thermal Energies -485.494382 Eh
Sum of electronic and thermal Enthalpies -485.493438 Eh
Sum of electronic and thermal Free Energies -485.550532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 1.2844 -3.7597 4.0486

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6862 -75.8747 -88.0811 1.2186 -3.5596 4.8462

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