GENERAL INFO

Title: 000209648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 2
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: -1019.06971228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1951 1.4156 -0.5514 1.5317

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8860 -139.7082 -129.6859 -6.8408 7.2435 3.2142

JOB |

Energies

Energy Value Units
SCF Done: -1019.06974607 Eh
Zero-point correction 0.409989 Eh
Thermal correction to Energy 0.431823 Eh
Thermal correction to Enthalpy 0.432767 Eh
Thermal correction to Gibbs Free Energy 0.357793 Eh
Sum of electronic and zero-point Energies -1018.659757 Eh
Sum of electronic and thermal Energies -1018.637924 Eh
Sum of electronic and thermal Enthalpies -1018.636979 Eh
Sum of electronic and thermal Free Energies -1018.711953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1417 -1.3685 0.6725 1.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6249 -139.0334 -129.9661 5.8954 -7.4227 3.7527

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