GENERAL INFO

Title: 000209640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 3 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: -941.531187175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5412 5.0501 0.6287 5.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0027 -138.9210 -127.3285 2.5544 1.4344 2.1470

JOB |

Energies

Energy Value Units
SCF Done: -941.531153108 Eh
Zero-point correction 0.442722 Eh
Thermal correction to Energy 0.465712 Eh
Thermal correction to Enthalpy 0.466656 Eh
Thermal correction to Gibbs Free Energy 0.388321 Eh
Sum of electronic and zero-point Energies -941.088431 Eh
Sum of electronic and thermal Energies -941.065441 Eh
Sum of electronic and thermal Enthalpies -941.064497 Eh
Sum of electronic and thermal Free Energies -941.142832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9450 4.4184 2.4019 5.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6223 -133.6349 -133.1678 -2.2023 0.3298 -6.2318

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