GENERAL INFO

Title: 000052085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34140
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: -961.386390321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3169 4.9407 0.2830 4.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5432 -126.8031 -136.1918 6.0528 -1.5246 2.5464

JOB |

Energies

Energy Value Units
SCF Done: -961.386337305 Eh
Zero-point correction 0.430720 Eh
Thermal correction to Energy 0.453812 Eh
Thermal correction to Enthalpy 0.454756 Eh
Thermal correction to Gibbs Free Energy 0.372268 Eh
Sum of electronic and zero-point Energies -960.955617 Eh
Sum of electronic and thermal Energies -960.932526 Eh
Sum of electronic and thermal Enthalpies -960.931581 Eh
Sum of electronic and thermal Free Energies -961.014069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7265 4.8654 -0.6245 4.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3152 -128.4177 -135.8514 -6.3257 -0.7402 -3.0264

Report data Creative Commons License
This HTML file Creative Commons License