GENERAL INFO

Title: 000071345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 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: -1204.76359414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8762 -1.4409 -5.1207 5.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9741 -154.5043 -158.2021 -18.8223 5.1327 2.8947

JOB |

Energies

Energy Value Units
SCF Done: -1204.76345850 Eh
Zero-point correction 0.445455 Eh
Thermal correction to Energy 0.472216 Eh
Thermal correction to Enthalpy 0.473160 Eh
Thermal correction to Gibbs Free Energy 0.382225 Eh
Sum of electronic and zero-point Energies -1204.318004 Eh
Sum of electronic and thermal Energies -1204.291243 Eh
Sum of electronic and thermal Enthalpies -1204.290298 Eh
Sum of electronic and thermal Free Energies -1204.381234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8918 2.9682 -4.4083 5.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.0391 -152.4938 -160.1468 -15.8123 -10.1288 -0.6495

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