GENERAL INFO

Title: 000036340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 31 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: -871.428438747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7654 1.7096 -2.9648 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6539 -125.1716 -128.0118 17.1121 -10.7849 5.3070

JOB |

Energies

Energy Value Units
SCF Done: -871.428443526 Eh
Zero-point correction 0.459499 Eh
Thermal correction to Energy 0.483927 Eh
Thermal correction to Enthalpy 0.484871 Eh
Thermal correction to Gibbs Free Energy 0.399153 Eh
Sum of electronic and zero-point Energies -870.968945 Eh
Sum of electronic and thermal Energies -870.944516 Eh
Sum of electronic and thermal Enthalpies -870.943572 Eh
Sum of electronic and thermal Free Energies -871.029291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7798 1.6615 -2.9834 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0863 -124.6317 -128.1626 17.2845 -11.9957 5.0514

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