GENERAL INFO

Title: 000069075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42749
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: -483.434248000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9183 -0.3072 -0.0265 1.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1609 -72.3969 -74.1313 -0.5420 2.3033 4.3201

JOB |

Energies

Energy Value Units
SCF Done: -483.434300038 Eh
Zero-point correction 0.253840 Eh
Thermal correction to Energy 0.266539 Eh
Thermal correction to Enthalpy 0.267483 Eh
Thermal correction to Gibbs Free Energy 0.215467 Eh
Sum of electronic and zero-point Energies -483.180460 Eh
Sum of electronic and thermal Energies -483.167761 Eh
Sum of electronic and thermal Enthalpies -483.166817 Eh
Sum of electronic and thermal Free Energies -483.218833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8845 0.4707 -0.0438 1.9429

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2136 -69.1058 -77.9235 -1.1093 -1.2930 -0.4848

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