GENERAL INFO

Title: 000059705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37570
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: -1021.44217808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5163 0.6808 0.0600 2.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7320 -137.4383 -151.9585 -18.9305 -4.1224 3.1706

JOB |

Energies

Energy Value Units
SCF Done: -1021.44229944 Eh
Zero-point correction 0.453138 Eh
Thermal correction to Energy 0.478792 Eh
Thermal correction to Enthalpy 0.479736 Eh
Thermal correction to Gibbs Free Energy 0.392859 Eh
Sum of electronic and zero-point Energies -1020.989162 Eh
Sum of electronic and thermal Energies -1020.963508 Eh
Sum of electronic and thermal Enthalpies -1020.962564 Eh
Sum of electronic and thermal Free Energies -1021.049440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5184 -0.6736 -0.0596 2.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0880 -136.8170 -152.6122 -19.3181 0.1442 0.2319

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