GENERAL INFO

Title: 000016374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1134.62926312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1664 -0.8968 0.0016 1.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6092 -154.8867 -148.2301 4.7229 -3.2184 3.7831

JOB |

Energies

Energy Value Units
SCF Done: -1134.62920167 Eh
Zero-point correction 0.460660 Eh
Thermal correction to Energy 0.488289 Eh
Thermal correction to Enthalpy 0.489233 Eh
Thermal correction to Gibbs Free Energy 0.397913 Eh
Sum of electronic and zero-point Energies -1134.168542 Eh
Sum of electronic and thermal Energies -1134.140913 Eh
Sum of electronic and thermal Enthalpies -1134.139969 Eh
Sum of electronic and thermal Free Energies -1134.231288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2377 0.7947 0.0305 1.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7592 -155.3773 -147.9842 3.2562 3.0714 -3.9557

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