GENERAL INFO

Title: 000216691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126189
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: -485.812701548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0601 -0.8907 -0.7475 1.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5657 -74.2789 -78.1669 -3.5158 -2.5180 -1.6769

JOB |

Energies

Energy Value Units
SCF Done: -485.812669774 Eh
Zero-point correction 0.296449 Eh
Thermal correction to Energy 0.311315 Eh
Thermal correction to Enthalpy 0.312259 Eh
Thermal correction to Gibbs Free Energy 0.254442 Eh
Sum of electronic and zero-point Energies -485.516220 Eh
Sum of electronic and thermal Energies -485.501355 Eh
Sum of electronic and thermal Enthalpies -485.500410 Eh
Sum of electronic and thermal Free Energies -485.558228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0751 0.6996 0.9280 1.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6861 -73.6366 -78.8296 2.7843 3.2058 -0.6606

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