GENERAL INFO

Title: 000056863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1133.46791848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0924 2.9497 -0.3193 4.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0691 -146.1502 -157.3022 7.3087 10.0388 -8.0211

JOB |

Energies

Energy Value Units
SCF Done: -1133.46788975 Eh
Zero-point correction 0.442840 Eh
Thermal correction to Energy 0.467502 Eh
Thermal correction to Enthalpy 0.468447 Eh
Thermal correction to Gibbs Free Energy 0.385095 Eh
Sum of electronic and zero-point Energies -1133.025050 Eh
Sum of electronic and thermal Energies -1133.000387 Eh
Sum of electronic and thermal Enthalpies -1132.999443 Eh
Sum of electronic and thermal Free Energies -1133.082795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1563 2.8888 -0.2417 4.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7525 -145.5687 -157.7050 7.1776 10.4140 -7.4273

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