GENERAL INFO

Title: 000238319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N
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: -483.441940779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9054 -0.2559 2.1019 2.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6600 -70.9906 -75.9438 4.7849 -5.1723 -1.9782

JOB |

Energies

Energy Value Units
SCF Done: -483.441887949 Eh
Zero-point correction 0.253436 Eh
Thermal correction to Energy 0.266354 Eh
Thermal correction to Enthalpy 0.267298 Eh
Thermal correction to Gibbs Free Energy 0.212619 Eh
Sum of electronic and zero-point Energies -483.188452 Eh
Sum of electronic and thermal Energies -483.175534 Eh
Sum of electronic and thermal Enthalpies -483.174590 Eh
Sum of electronic and thermal Free Energies -483.229269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8441 0.1466 2.1661 2.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6159 -72.1465 -75.7456 4.8678 6.4600 1.8564

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