GENERAL INFO

Title: 000191491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.095708547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 -2.4188 2.5451 3.5120

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8463 -118.1447 -130.8283 5.0949 4.5332 -1.5626

JOB |

Energies

Energy Value Units
SCF Done: -906.095756733 Eh
Zero-point correction 0.413794 Eh
Thermal correction to Energy 0.435038 Eh
Thermal correction to Enthalpy 0.435982 Eh
Thermal correction to Gibbs Free Energy 0.365400 Eh
Sum of electronic and zero-point Energies -905.681963 Eh
Sum of electronic and thermal Energies -905.660718 Eh
Sum of electronic and thermal Enthalpies -905.659774 Eh
Sum of electronic and thermal Free Energies -905.730357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0124 -2.6192 2.3386 3.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1532 -117.5901 -130.8094 4.7818 4.6578 -0.4815

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