GENERAL INFO

Title: 000217793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131549
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O3
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: -1279.77897367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4062 6.5266 3.1452 9.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6505 -165.7662 -178.3131 -0.1589 5.6566 -2.5859

JOB |

Energies

Energy Value Units
SCF Done: -1279.77896779 Eh
Zero-point correction 0.440871 Eh
Thermal correction to Energy 0.465131 Eh
Thermal correction to Enthalpy 0.466075 Eh
Thermal correction to Gibbs Free Energy 0.384957 Eh
Sum of electronic and zero-point Energies -1279.338097 Eh
Sum of electronic and thermal Energies -1279.313837 Eh
Sum of electronic and thermal Enthalpies -1279.312893 Eh
Sum of electronic and thermal Free Energies -1279.394011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3870 3.6414 -3.1529 9.6718

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6140 -165.0724 -177.7262 -3.2009 7.5497 -0.8171

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