GENERAL INFO

Title: 000029637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -521.502991297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8288 1.3013 0.4519 1.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6292 -76.0737 -80.3310 -0.1925 0.5078 -0.1470

JOB |

Energies

Energy Value Units
SCF Done: -521.503001362 Eh
Zero-point correction 0.262025 Eh
Thermal correction to Energy 0.274318 Eh
Thermal correction to Enthalpy 0.275262 Eh
Thermal correction to Gibbs Free Energy 0.223210 Eh
Sum of electronic and zero-point Energies -521.240976 Eh
Sum of electronic and thermal Energies -521.228683 Eh
Sum of electronic and thermal Enthalpies -521.227739 Eh
Sum of electronic and thermal Free Energies -521.279791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6680 1.3767 0.4946 1.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9332 -76.1952 -80.3696 -0.2047 0.5608 -0.1519

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