GENERAL INFO

Title: 000059614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37672
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: -1058.55327410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9339 -0.9710 2.6929 4.0991

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2054 -139.5211 -144.4151 0.5366 2.7690 4.3222

JOB |

Energies

Energy Value Units
SCF Done: -1058.55321537 Eh
Zero-point correction 0.454988 Eh
Thermal correction to Energy 0.478569 Eh
Thermal correction to Enthalpy 0.479513 Eh
Thermal correction to Gibbs Free Energy 0.397847 Eh
Sum of electronic and zero-point Energies -1058.098227 Eh
Sum of electronic and thermal Energies -1058.074646 Eh
Sum of electronic and thermal Enthalpies -1058.073702 Eh
Sum of electronic and thermal Free Energies -1058.155368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0768 0.7935 -2.5904 4.0996

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7767 -139.6305 -143.9557 -0.6896 -3.3890 3.8922

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