GENERAL INFO

Title: 000118305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 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: -902.266685494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5734 1.0115 3.1592 3.3664

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6327 -119.5048 -134.3989 -1.1457 -1.4111 -1.3203

JOB |

Energies

Energy Value Units
SCF Done: -902.266636320 Eh
Zero-point correction 0.413836 Eh
Thermal correction to Energy 0.436300 Eh
Thermal correction to Enthalpy 0.437244 Eh
Thermal correction to Gibbs Free Energy 0.361505 Eh
Sum of electronic and zero-point Energies -901.852800 Eh
Sum of electronic and thermal Energies -901.830337 Eh
Sum of electronic and thermal Enthalpies -901.829392 Eh
Sum of electronic and thermal Free Energies -901.905132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6031 -0.9592 -3.1698 3.3663

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9350 -119.3644 -134.3602 1.3990 1.9955 -1.0695

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