GENERAL INFO

Title: 000144467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -961.297219159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2584 0.9610 -1.3809 6.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2768 -127.5447 -134.5494 4.2618 -0.8564 0.3781

JOB |

Energies

Energy Value Units
SCF Done: -961.297283631 Eh
Zero-point correction 0.427645 Eh
Thermal correction to Energy 0.451634 Eh
Thermal correction to Enthalpy 0.452578 Eh
Thermal correction to Gibbs Free Energy 0.375195 Eh
Sum of electronic and zero-point Energies -960.869638 Eh
Sum of electronic and thermal Energies -960.845650 Eh
Sum of electronic and thermal Enthalpies -960.844706 Eh
Sum of electronic and thermal Free Energies -960.922088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3205 -0.7949 1.1899 6.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7463 -127.2941 -134.4683 -3.2290 -0.0484 0.1398

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