GENERAL INFO

Title: 000211558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126116
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: -1279.65803843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9123 1.9626 0.5966 4.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1831 -161.5821 -170.8727 23.1083 -7.3082 3.8021

JOB |

Energies

Energy Value Units
SCF Done: -1279.65802855 Eh
Zero-point correction 0.437175 Eh
Thermal correction to Energy 0.463201 Eh
Thermal correction to Enthalpy 0.464145 Eh
Thermal correction to Gibbs Free Energy 0.377048 Eh
Sum of electronic and zero-point Energies -1279.220854 Eh
Sum of electronic and thermal Energies -1279.194827 Eh
Sum of electronic and thermal Enthalpies -1279.193883 Eh
Sum of electronic and thermal Free Energies -1279.280981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2024 1.3260 0.2997 4.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5803 -153.7949 -171.9999 22.5741 -7.3083 3.8008

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