GENERAL INFO

Title: 000090536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -483.466798975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0162 -1.7724 0.0532 1.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6242 -65.2509 -78.4097 -0.0285 2.5684 0.0682

JOB |

Energies

Energy Value Units
SCF Done: -483.466800555 Eh
Zero-point correction 0.252828 Eh
Thermal correction to Energy 0.266716 Eh
Thermal correction to Enthalpy 0.267660 Eh
Thermal correction to Gibbs Free Energy 0.212366 Eh
Sum of electronic and zero-point Energies -483.213972 Eh
Sum of electronic and thermal Energies -483.200085 Eh
Sum of electronic and thermal Enthalpies -483.199140 Eh
Sum of electronic and thermal Free Energies -483.254435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0104 -1.7725 0.0532 1.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5998 -65.3726 -78.4338 -0.0376 2.5215 0.0769

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