GENERAL INFO

Title: 000144270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -368.033572172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5047 -1.4515 -0.0359 1.5372

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7493 -56.5618 -57.6542 -0.3616 -0.5356 -0.9361

JOB |

Energies

Energy Value Units
SCF Done: -368.033528104 Eh
Zero-point correction 0.209491 Eh
Thermal correction to Energy 0.221145 Eh
Thermal correction to Enthalpy 0.222089 Eh
Thermal correction to Gibbs Free Energy 0.171915 Eh
Sum of electronic and zero-point Energies -367.824037 Eh
Sum of electronic and thermal Energies -367.812383 Eh
Sum of electronic and thermal Enthalpies -367.811439 Eh
Sum of electronic and thermal Free Energies -367.861613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4893 0.3832 -1.4059 1.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7479 -58.0749 -56.1205 0.1937 -0.3035 0.6760

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