GENERAL INFO

Title: 000019632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 29 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: -1282.08184143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5811 4.4745 3.8051 5.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7433 -159.7363 -165.8486 3.2785 -11.5549 6.9276

JOB |

Energies

Energy Value Units
SCF Done: -1282.08181202 Eh
Zero-point correction 0.477785 Eh
Thermal correction to Energy 0.507983 Eh
Thermal correction to Enthalpy 0.508927 Eh
Thermal correction to Gibbs Free Energy 0.411382 Eh
Sum of electronic and zero-point Energies -1281.604027 Eh
Sum of electronic and thermal Energies -1281.573829 Eh
Sum of electronic and thermal Enthalpies -1281.572885 Eh
Sum of electronic and thermal Free Energies -1281.670430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8498 -5.5118 -1.9335 5.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1757 -155.4389 -172.4093 -0.4212 7.9943 1.9566

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