GENERAL INFO

Title: 000067093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 2
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: -1021.40393140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1431 -0.0084 -0.7396 0.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0750 -140.0642 -141.9922 -17.3469 10.9054 -4.5778

JOB |

Energies

Energy Value Units
SCF Done: -1021.40391108 Eh
Zero-point correction 0.456763 Eh
Thermal correction to Energy 0.479100 Eh
Thermal correction to Enthalpy 0.480044 Eh
Thermal correction to Gibbs Free Energy 0.406758 Eh
Sum of electronic and zero-point Energies -1020.947148 Eh
Sum of electronic and thermal Energies -1020.924811 Eh
Sum of electronic and thermal Enthalpies -1020.923867 Eh
Sum of electronic and thermal Free Energies -1020.997153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1349 0.0166 -0.7410 0.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5604 -141.8371 -141.7754 -17.2585 -11.0962 4.2084

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