GENERAL INFO

Title: 000102653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 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: -1001.60528044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3072 -4.0392 0.0974 4.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0953 -150.5988 -143.4891 2.3577 1.6816 -2.9283

JOB |

Energies

Energy Value Units
SCF Done: -1001.60525092 Eh
Zero-point correction 0.465153 Eh
Thermal correction to Energy 0.490489 Eh
Thermal correction to Enthalpy 0.491433 Eh
Thermal correction to Gibbs Free Energy 0.409943 Eh
Sum of electronic and zero-point Energies -1001.140098 Eh
Sum of electronic and thermal Energies -1001.114762 Eh
Sum of electronic and thermal Enthalpies -1001.113818 Eh
Sum of electronic and thermal Free Energies -1001.195308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3556 3.6482 -1.7279 4.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2098 -151.4234 -142.3295 -2.6658 -1.0859 0.6595

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