GENERAL INFO

Title: 000118279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 30 N 2 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: -1227.97429390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3210 -1.8194 -2.1492 2.8342

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0683 -187.5398 -157.4374 -5.6714 -19.9240 -8.1590

JOB |

Energies

Energy Value Units
SCF Done: -1227.97429388 Eh
Zero-point correction 0.485952 Eh
Thermal correction to Energy 0.512913 Eh
Thermal correction to Enthalpy 0.513858 Eh
Thermal correction to Gibbs Free Energy 0.424724 Eh
Sum of electronic and zero-point Energies -1227.488342 Eh
Sum of electronic and thermal Energies -1227.461380 Eh
Sum of electronic and thermal Enthalpies -1227.460436 Eh
Sum of electronic and thermal Free Energies -1227.549570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3633 1.6121 -2.3022 2.8339

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5369 -185.3004 -161.3159 -3.8939 22.4276 8.4429

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