GENERAL INFO

Title: 000058779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 29 N 1 O 3
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: -1058.55518713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2174 -0.8258 -1.4305 3.6166

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1240 -137.5310 -147.7214 -4.5030 1.3516 1.3398

JOB |

Energies

Energy Value Units
SCF Done: -1058.55513849 Eh
Zero-point correction 0.453304 Eh
Thermal correction to Energy 0.477459 Eh
Thermal correction to Enthalpy 0.478403 Eh
Thermal correction to Gibbs Free Energy 0.397685 Eh
Sum of electronic and zero-point Energies -1058.101835 Eh
Sum of electronic and thermal Energies -1058.077679 Eh
Sum of electronic and thermal Enthalpies -1058.076735 Eh
Sum of electronic and thermal Free Energies -1058.157454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3288 -0.2128 -1.3992 3.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2846 -139.3253 -147.9099 -3.7294 1.4942 0.5331

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