GENERAL INFO

Title: 000118446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -370.449037041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5763 0.4888 0.3271 0.8235

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2363 -59.0894 -59.1146 1.2178 1.1946 -0.4154

JOB |

Energies

Energy Value Units
SCF Done: -370.449051783 Eh
Zero-point correction 0.256828 Eh
Thermal correction to Energy 0.269021 Eh
Thermal correction to Enthalpy 0.269966 Eh
Thermal correction to Gibbs Free Energy 0.220306 Eh
Sum of electronic and zero-point Energies -370.192224 Eh
Sum of electronic and thermal Energies -370.180030 Eh
Sum of electronic and thermal Enthalpies -370.179086 Eh
Sum of electronic and thermal Free Energies -370.228746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3544 -0.6644 -0.3340 0.8238

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1161 -60.2244 -59.1423 -1.6319 -0.9847 -0.8535

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