GENERAL INFO

Title: 000058781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -1097.79731252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0715 -1.2918 -1.9641 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2922 -142.7513 -152.1918 0.4230 0.7566 3.1640

JOB |

Energies

Energy Value Units
SCF Done: -1097.79728375 Eh
Zero-point correction 0.480140 Eh
Thermal correction to Energy 0.505123 Eh
Thermal correction to Enthalpy 0.506067 Eh
Thermal correction to Gibbs Free Energy 0.422436 Eh
Sum of electronic and zero-point Energies -1097.317144 Eh
Sum of electronic and thermal Energies -1097.292161 Eh
Sum of electronic and thermal Enthalpies -1097.291217 Eh
Sum of electronic and thermal Free Energies -1097.374848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1797 -1.1593 -1.8725 3.8679

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5552 -142.8936 -152.3129 0.4417 0.6806 2.8461

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