GENERAL INFO

Title: 000232603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19N
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: -446.597210290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2074 0.1057 -1.1262 1.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0643 -68.1542 -70.7979 -0.7605 1.9513 -2.9863

JOB |

Energies

Energy Value Units
SCF Done: -446.597221993 Eh
Zero-point correction 0.275023 Eh
Thermal correction to Energy 0.285642 Eh
Thermal correction to Enthalpy 0.286587 Eh
Thermal correction to Gibbs Free Energy 0.239925 Eh
Sum of electronic and zero-point Energies -446.322199 Eh
Sum of electronic and thermal Energies -446.311580 Eh
Sum of electronic and thermal Enthalpies -446.310635 Eh
Sum of electronic and thermal Free Energies -446.357297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2167 0.1202 1.1230 1.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0280 -68.0847 -70.9424 0.8054 1.9246 2.9102

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