GENERAL INFO

Title: 000212662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29N3O
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: -941.520397832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3907 0.8833 1.1723 2.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2161 -126.7056 -133.7485 -10.8627 -2.8543 2.8404

JOB |

Energies

Energy Value Units
SCF Done: -941.520546328 Eh
Zero-point correction 0.442012 Eh
Thermal correction to Energy 0.465185 Eh
Thermal correction to Enthalpy 0.466130 Eh
Thermal correction to Gibbs Free Energy 0.389065 Eh
Sum of electronic and zero-point Energies -941.078535 Eh
Sum of electronic and thermal Energies -941.055361 Eh
Sum of electronic and thermal Enthalpies -941.054417 Eh
Sum of electronic and thermal Free Energies -941.131481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4298 -0.9494 -1.0312 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9981 -124.6644 -134.8412 10.3377 1.3624 1.1989

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