GENERAL INFO

Title: 000020422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -408.508033997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2504 -1.0615 -0.0175 1.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1858 -63.0956 -63.9711 -0.1151 0.5225 -1.5614

JOB |

Energies

Energy Value Units
SCF Done: -408.508032673 Eh
Zero-point correction 0.268649 Eh
Thermal correction to Energy 0.279068 Eh
Thermal correction to Enthalpy 0.280013 Eh
Thermal correction to Gibbs Free Energy 0.234013 Eh
Sum of electronic and zero-point Energies -408.239383 Eh
Sum of electronic and thermal Energies -408.228964 Eh
Sum of electronic and thermal Enthalpies -408.228020 Eh
Sum of electronic and thermal Free Energies -408.274019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2540 -1.0606 0.0203 1.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1835 -63.1109 -63.9802 0.1191 0.5300 1.5655

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