GENERAL INFO

Title: 000057153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36115
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: -999.211892727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5011 1.4031 2.2530 3.6469

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6853 -130.1160 -151.1617 -0.9127 9.2855 -2.6958

JOB |

Energies

Energy Value Units
SCF Done: -999.211863094 Eh
Zero-point correction 0.424968 Eh
Thermal correction to Energy 0.446662 Eh
Thermal correction to Enthalpy 0.447607 Eh
Thermal correction to Gibbs Free Energy 0.370604 Eh
Sum of electronic and zero-point Energies -998.786895 Eh
Sum of electronic and thermal Energies -998.765201 Eh
Sum of electronic and thermal Enthalpies -998.764256 Eh
Sum of electronic and thermal Free Energies -998.841259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4401 -1.6296 2.1649 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7032 -130.5958 -151.0110 -1.3134 -8.8390 3.3296

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