GENERAL INFO

Title: 000298971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28N2
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: -849.112249962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6981 -0.9407 -1.1026 1.6087

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1011 -128.2487 -122.7809 0.3853 6.0171 0.5587

JOB |

Energies

Energy Value Units
SCF Done: -849.112148624 Eh
Zero-point correction 0.427846 Eh
Thermal correction to Energy 0.449947 Eh
Thermal correction to Enthalpy 0.450891 Eh
Thermal correction to Gibbs Free Energy 0.376155 Eh
Sum of electronic and zero-point Energies -848.684303 Eh
Sum of electronic and thermal Energies -848.662202 Eh
Sum of electronic and thermal Enthalpies -848.661258 Eh
Sum of electronic and thermal Free Energies -848.735993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5270 -1.0049 -1.1406 1.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1374 -128.3135 -123.4848 0.2757 6.1949 -0.1229

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