GENERAL INFO

Title: 000077634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 N 2 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: -960.115543557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4504 0.0003 0.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3237 -127.3494 -123.2007 0.0003 0.9513 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -960.115523205 Eh
Zero-point correction 0.409284 Eh
Thermal correction to Energy 0.431210 Eh
Thermal correction to Enthalpy 0.432154 Eh
Thermal correction to Gibbs Free Energy 0.352230 Eh
Sum of electronic and zero-point Energies -959.706239 Eh
Sum of electronic and thermal Energies -959.684314 Eh
Sum of electronic and thermal Enthalpies -959.683369 Eh
Sum of electronic and thermal Free Energies -959.763294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.4504 0.0002 0.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3049 -127.4605 -123.2208 0.0002 -0.9526 -0.0038

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