GENERAL INFO

Title: 000040337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 1
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: -999.194992150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4632 -0.2506 -1.9120 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8814 -131.6964 -134.6420 5.9131 -0.6215 3.2737

JOB |

Energies

Energy Value Units
SCF Done: -999.195145193 Eh
Zero-point correction 0.421820 Eh
Thermal correction to Energy 0.444846 Eh
Thermal correction to Enthalpy 0.445790 Eh
Thermal correction to Gibbs Free Energy 0.370290 Eh
Sum of electronic and zero-point Energies -998.773325 Eh
Sum of electronic and thermal Energies -998.750299 Eh
Sum of electronic and thermal Enthalpies -998.749355 Eh
Sum of electronic and thermal Free Energies -998.824856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7990 -2.1346 -1.8216 3.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6001 -131.0459 -135.2666 -5.3423 -2.4129 1.9271

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