GENERAL INFO

Title: 000094792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 35 N 1 O 2
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: -910.884367611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4531 2.8004 0.6621 2.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0906 -138.2522 -129.6831 8.6506 3.1539 -0.3136

JOB |

Energies

Energy Value Units
SCF Done: -910.884390284 Eh
Zero-point correction 0.503337 Eh
Thermal correction to Energy 0.528964 Eh
Thermal correction to Enthalpy 0.529908 Eh
Thermal correction to Gibbs Free Energy 0.443235 Eh
Sum of electronic and zero-point Energies -910.381053 Eh
Sum of electronic and thermal Energies -910.355426 Eh
Sum of electronic and thermal Enthalpies -910.354482 Eh
Sum of electronic and thermal Free Energies -910.441155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4533 2.8205 -0.5708 2.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2346 -138.3703 -129.6480 -9.1956 2.9398 -0.0068

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