GENERAL INFO

Title: 000089208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58222
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: -521.493178983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6977 0.6029 0.6733 1.1418

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0766 -72.0517 -84.1516 2.3788 1.6073 -0.1016

JOB |

Energies

Energy Value Units
SCF Done: -521.493167832 Eh
Zero-point correction 0.262410 Eh
Thermal correction to Energy 0.274178 Eh
Thermal correction to Enthalpy 0.275123 Eh
Thermal correction to Gibbs Free Energy 0.225180 Eh
Sum of electronic and zero-point Energies -521.230758 Eh
Sum of electronic and thermal Energies -521.218989 Eh
Sum of electronic and thermal Enthalpies -521.218045 Eh
Sum of electronic and thermal Free Energies -521.267987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6975 0.5914 -0.6835 1.1417

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2809 -72.0212 -84.1619 -2.2495 1.5183 -0.1822

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