GENERAL INFO

Title: 000233630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H25N3O3
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: -1165.56712870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6694 -1.6897 -1.8815 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4327 -144.3036 -158.5618 25.9301 3.3768 5.9799

JOB |

Energies

Energy Value Units
SCF Done: -1165.56714048 Eh
Zero-point correction 0.418183 Eh
Thermal correction to Energy 0.444351 Eh
Thermal correction to Enthalpy 0.445295 Eh
Thermal correction to Gibbs Free Energy 0.356915 Eh
Sum of electronic and zero-point Energies -1165.148957 Eh
Sum of electronic and thermal Energies -1165.122790 Eh
Sum of electronic and thermal Enthalpies -1165.121846 Eh
Sum of electronic and thermal Free Energies -1165.210225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6574 -1.9872 1.5853 3.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1529 -143.0670 -160.6169 -26.4760 -0.5901 -3.4414

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