GENERAL INFO

Title: 000264905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N
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: -522.687074027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 -0.8748 -0.1739 1.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3387 -78.8947 -80.1862 -1.0719 1.1627 2.7134

JOB |

Energies

Energy Value Units
SCF Done: -522.687070238 Eh
Zero-point correction 0.282011 Eh
Thermal correction to Energy 0.296334 Eh
Thermal correction to Enthalpy 0.297278 Eh
Thermal correction to Gibbs Free Energy 0.238411 Eh
Sum of electronic and zero-point Energies -522.405059 Eh
Sum of electronic and thermal Energies -522.390736 Eh
Sum of electronic and thermal Enthalpies -522.389792 Eh
Sum of electronic and thermal Free Energies -522.448659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7518 -0.7310 -0.5499 1.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7299 -76.9648 -82.2122 0.1003 1.6900 0.8982

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