GENERAL INFO

Title: 000086121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53853
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: -1096.61947805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2024 1.8095 -1.1881 2.1741

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9321 -140.6389 -145.0965 -5.3504 7.4646 2.2574

JOB |

Energies

Energy Value Units
SCF Done: -1096.61951896 Eh
Zero-point correction 0.455549 Eh
Thermal correction to Energy 0.482282 Eh
Thermal correction to Enthalpy 0.483226 Eh
Thermal correction to Gibbs Free Energy 0.394136 Eh
Sum of electronic and zero-point Energies -1096.163970 Eh
Sum of electronic and thermal Energies -1096.137237 Eh
Sum of electronic and thermal Enthalpies -1096.136293 Eh
Sum of electronic and thermal Free Energies -1096.225383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3952 1.6169 -1.3972 2.1732

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5378 -141.0308 -146.4171 -4.7089 7.8694 2.6192

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