GENERAL INFO

Title: 000111810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -946.664905176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
30.3837 1.4219 1.3416 30.4466

Quadrupole moment

XX YY ZZ XY XZ YZ
105.3861 -126.8114 -128.1277 15.8105 8.3291 -1.2006

JOB |

Energies

Energy Value Units
SCF Done: -946.664833267 Eh
Zero-point correction 0.462372 Eh
Thermal correction to Energy 0.485654 Eh
Thermal correction to Enthalpy 0.486599 Eh
Thermal correction to Gibbs Free Energy 0.408652 Eh
Sum of electronic and zero-point Energies -946.202461 Eh
Sum of electronic and thermal Energies -946.179179 Eh
Sum of electronic and thermal Enthalpies -946.178235 Eh
Sum of electronic and thermal Free Energies -946.256181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-29.3468 0.2036 -1.0883 29.3677

Quadrupole moment

XX YY ZZ XY XZ YZ
92.6838 -126.4691 -129.2164 -7.1746 8.3351 0.8275

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