GENERAL INFO

Title: 000049664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -446.537030113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1499 -0.4519 -1.0182 1.1240

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1915 -69.7296 -70.1450 1.1118 1.4138 -1.0992

JOB |

Energies

Energy Value Units
SCF Done: -446.537007705 Eh
Zero-point correction 0.269346 Eh
Thermal correction to Energy 0.282018 Eh
Thermal correction to Enthalpy 0.282963 Eh
Thermal correction to Gibbs Free Energy 0.229706 Eh
Sum of electronic and zero-point Energies -446.267662 Eh
Sum of electronic and thermal Energies -446.254989 Eh
Sum of electronic and thermal Enthalpies -446.254045 Eh
Sum of electronic and thermal Free Energies -446.307302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1658 -0.1672 1.0990 1.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1627 -68.8635 -71.1566 -0.1842 -1.6094 -0.2864

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