GENERAL INFO

Title: 000078473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53080
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: -408.512844543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1273 -0.3654 -1.0814 1.1485

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3297 -64.3602 -63.6456 -2.1203 -4.8334 -1.4852

JOB |

Energies

Energy Value Units
SCF Done: -408.512825518 Eh
Zero-point correction 0.268304 Eh
Thermal correction to Energy 0.279303 Eh
Thermal correction to Enthalpy 0.280247 Eh
Thermal correction to Gibbs Free Energy 0.232480 Eh
Sum of electronic and zero-point Energies -408.244522 Eh
Sum of electronic and thermal Energies -408.233523 Eh
Sum of electronic and thermal Enthalpies -408.232579 Eh
Sum of electronic and thermal Free Energies -408.280346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0940 0.3724 -1.0825 1.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0191 -64.4101 -63.9692 -2.0938 4.7995 1.5909

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