GENERAL INFO

Title: 000056859
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 O 3
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: -1036.57071109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 -0.2925 -3.8295 3.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8206 -138.5741 -135.9620 -0.0907 -11.5389 1.8088

JOB |

Energies

Energy Value Units
SCF Done: -1036.57070994 Eh
Zero-point correction 0.431191 Eh
Thermal correction to Energy 0.457164 Eh
Thermal correction to Enthalpy 0.458108 Eh
Thermal correction to Gibbs Free Energy 0.372749 Eh
Sum of electronic and zero-point Energies -1036.139519 Eh
Sum of electronic and thermal Energies -1036.113546 Eh
Sum of electronic and thermal Enthalpies -1036.112602 Eh
Sum of electronic and thermal Free Energies -1036.197961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0765 0.6254 3.7892 3.8412

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4668 -138.1480 -136.0744 2.2301 11.2836 2.3835

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