GENERAL INFO

Title: 000059324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 3 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: -1203.63680261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1736 0.4808 -1.8892 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3066 -155.3397 -156.5924 -8.5895 11.1987 -0.2899

JOB |

Energies

Energy Value Units
SCF Done: -1203.63664182 Eh
Zero-point correction 0.425489 Eh
Thermal correction to Energy 0.450680 Eh
Thermal correction to Enthalpy 0.451625 Eh
Thermal correction to Gibbs Free Energy 0.368534 Eh
Sum of electronic and zero-point Energies -1203.211153 Eh
Sum of electronic and thermal Energies -1203.185961 Eh
Sum of electronic and thermal Enthalpies -1203.185017 Eh
Sum of electronic and thermal Free Energies -1203.268108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2062 -0.6477 1.8174 2.2754

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2217 -154.7068 -156.4391 10.8543 -10.6485 -0.5527

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