GENERAL INFO

Title: 000056753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -869.027870655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0944 2.8701 -0.0656 3.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1491 -132.4906 -127.3393 2.3960 -0.3713 1.1922

JOB |

Energies

Energy Value Units
SCF Done: -869.027756375 Eh
Zero-point correction 0.416986 Eh
Thermal correction to Energy 0.437914 Eh
Thermal correction to Enthalpy 0.438859 Eh
Thermal correction to Gibbs Free Energy 0.365741 Eh
Sum of electronic and zero-point Energies -868.610770 Eh
Sum of electronic and thermal Energies -868.589842 Eh
Sum of electronic and thermal Enthalpies -868.588898 Eh
Sum of electronic and thermal Free Energies -868.662016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1143 2.8313 0.4293 3.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8940 -132.9716 -127.1118 2.4184 0.2890 0.1989

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