GENERAL INFO

Title: 000051669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 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: -961.117121654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0824 2.2393 -1.3712 2.6270

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0004 -123.1196 -143.7219 -22.2198 -3.4172 -3.1014

JOB |

Energies

Energy Value Units
SCF Done: -961.117098885 Eh
Zero-point correction 0.416694 Eh
Thermal correction to Energy 0.438829 Eh
Thermal correction to Enthalpy 0.439774 Eh
Thermal correction to Gibbs Free Energy 0.363259 Eh
Sum of electronic and zero-point Energies -960.700405 Eh
Sum of electronic and thermal Energies -960.678269 Eh
Sum of electronic and thermal Enthalpies -960.677325 Eh
Sum of electronic and thermal Free Energies -960.753840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 2.2195 1.4033 2.6271

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1075 -123.4274 -143.6300 22.5398 -2.8921 3.1612

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