GENERAL INFO

Title: 000115431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 29 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -870.205971456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2911 1.5335 -1.0472 1.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6305 -124.4614 -128.9848 7.8144 -1.8774 -1.8407

JOB |

Energies

Energy Value Units
SCF Done: -870.205680660 Eh
Zero-point correction 0.439141 Eh
Thermal correction to Energy 0.459544 Eh
Thermal correction to Enthalpy 0.460488 Eh
Thermal correction to Gibbs Free Energy 0.391582 Eh
Sum of electronic and zero-point Energies -869.766539 Eh
Sum of electronic and thermal Energies -869.746137 Eh
Sum of electronic and thermal Enthalpies -869.745192 Eh
Sum of electronic and thermal Free Energies -869.814099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2836 -1.6547 0.8463 1.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6570 -123.8765 -129.3658 -8.1969 0.9789 -1.2416

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