GENERAL INFO

Title: 000111508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 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: -838.106684949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1083 0.3739 2.2539 2.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5077 -125.0614 -131.8935 11.4829 2.8162 -3.1483

JOB |

Energies

Energy Value Units
SCF Done: -838.106674921 Eh
Zero-point correction 0.539903 Eh
Thermal correction to Energy 0.567677 Eh
Thermal correction to Enthalpy 0.568621 Eh
Thermal correction to Gibbs Free Energy 0.477453 Eh
Sum of electronic and zero-point Energies -837.566772 Eh
Sum of electronic and thermal Energies -837.538998 Eh
Sum of electronic and thermal Enthalpies -837.538054 Eh
Sum of electronic and thermal Free Energies -837.629222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1029 -0.2442 2.2720 2.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2462 -124.9667 -132.2761 11.2422 -3.3893 2.7666

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