GENERAL INFO

Title: 000264894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31N
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: -796.234697589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9921 0.2010 1.7128 2.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9044 -129.1845 -125.6428 2.6173 3.3891 4.3328

JOB |

Energies

Energy Value Units
SCF Done: -796.234675007 Eh
Zero-point correction 0.452860 Eh
Thermal correction to Energy 0.476027 Eh
Thermal correction to Enthalpy 0.476971 Eh
Thermal correction to Gibbs Free Energy 0.400388 Eh
Sum of electronic and zero-point Energies -795.781815 Eh
Sum of electronic and thermal Energies -795.758648 Eh
Sum of electronic and thermal Enthalpies -795.757704 Eh
Sum of electronic and thermal Free Energies -795.834287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0255 -0.1554 -1.6781 2.6349

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1276 -129.1649 -125.9283 -2.1410 -3.1131 4.3182

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