GENERAL INFO

Title: 000114184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 3
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: -1096.53058874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3205 2.1921 1.4589 2.6526

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5304 -139.8773 -152.2309 -1.6892 -5.5353 1.9966

JOB |

Energies

Energy Value Units
SCF Done: -1096.53052204 Eh
Zero-point correction 0.461321 Eh
Thermal correction to Energy 0.484893 Eh
Thermal correction to Enthalpy 0.485837 Eh
Thermal correction to Gibbs Free Energy 0.407110 Eh
Sum of electronic and zero-point Energies -1096.069201 Eh
Sum of electronic and thermal Energies -1096.045629 Eh
Sum of electronic and thermal Enthalpies -1096.044685 Eh
Sum of electronic and thermal Free Energies -1096.123412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2729 2.3107 1.2734 2.6525

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3965 -139.6453 -152.4827 -1.9013 -5.2676 0.8403

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