GENERAL INFO

Title: 000162157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 1 O 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -868.180051261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6111 4.2478 0.3368 11.4347

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2564 -100.9013 -112.2494 0.0994 -1.0799 2.2050

JOB |

Energies

Energy Value Units
SCF Done: -868.179811871 Eh
Zero-point correction 0.406624 Eh
Thermal correction to Energy 0.427021 Eh
Thermal correction to Enthalpy 0.427965 Eh
Thermal correction to Gibbs Free Energy 0.357000 Eh
Sum of electronic and zero-point Energies -867.773188 Eh
Sum of electronic and thermal Energies -867.752791 Eh
Sum of electronic and thermal Enthalpies -867.751847 Eh
Sum of electronic and thermal Free Energies -867.822812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.9155 -3.7576 -0.0486 10.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2474 -101.2974 -112.6822 1.7122 0.1858 0.6355

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