GENERAL INFO

Title: 000007743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -369.275950305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2278 1.0516 -0.5161 1.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4203 -56.7262 -58.8490 -3.0453 1.6846 2.4617

JOB |

Energies

Energy Value Units
SCF Done: -369.275945336 Eh
Zero-point correction 0.237812 Eh
Thermal correction to Energy 0.247668 Eh
Thermal correction to Enthalpy 0.248613 Eh
Thermal correction to Gibbs Free Energy 0.202683 Eh
Sum of electronic and zero-point Energies -369.038134 Eh
Sum of electronic and thermal Energies -369.028277 Eh
Sum of electronic and thermal Enthalpies -369.027333 Eh
Sum of electronic and thermal Free Energies -369.073262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2242 -1.0088 -0.5969 1.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3741 -56.4045 -59.2494 -2.8472 -1.8812 -2.3100

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