GENERAL INFO

Title: 000016525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.629486506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1255 0.4013 -0.0506 0.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5763 -110.0014 -145.6692 -0.3248 2.3848 0.4173

JOB |

Energies

Energy Value Units
SCF Done: -999.629496382 Eh
Zero-point correction 0.435467 Eh
Thermal correction to Energy 0.459133 Eh
Thermal correction to Enthalpy 0.460078 Eh
Thermal correction to Gibbs Free Energy 0.382288 Eh
Sum of electronic and zero-point Energies -999.194029 Eh
Sum of electronic and thermal Energies -999.170363 Eh
Sum of electronic and thermal Enthalpies -999.169419 Eh
Sum of electronic and thermal Free Energies -999.247208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1450 0.0564 -0.1482 0.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.5760 -110.0452 -145.6511 -0.0204 2.4766 0.7411

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