GENERAL INFO

Title: 000071227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1358.24234065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7831 -0.5491 -3.7281 3.8488

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1332 -164.9536 -177.3200 9.0822 -9.7578 -10.0433

JOB |

Energies

Energy Value Units
SCF Done: -1358.24234093 Eh
Zero-point correction 0.493816 Eh
Thermal correction to Energy 0.522522 Eh
Thermal correction to Enthalpy 0.523466 Eh
Thermal correction to Gibbs Free Energy 0.433316 Eh
Sum of electronic and zero-point Energies -1357.748525 Eh
Sum of electronic and thermal Energies -1357.719819 Eh
Sum of electronic and thermal Enthalpies -1357.718875 Eh
Sum of electronic and thermal Free Energies -1357.809025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5604 2.1921 -3.1126 3.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.4739 -192.8667 -181.1321 16.2550 -4.6032 -4.7258

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