GENERAL INFO

Title: 000153726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 4 O 1
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: -1185.90043765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9350 0.1112 -0.2033 4.9405

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5099 -147.9401 -168.9580 -6.1398 1.2800 -5.0202

JOB |

Energies

Energy Value Units
SCF Done: -1185.90037753 Eh
Zero-point correction 0.465675 Eh
Thermal correction to Energy 0.493042 Eh
Thermal correction to Enthalpy 0.493986 Eh
Thermal correction to Gibbs Free Energy 0.406256 Eh
Sum of electronic and zero-point Energies -1185.434703 Eh
Sum of electronic and thermal Energies -1185.407336 Eh
Sum of electronic and thermal Enthalpies -1185.406392 Eh
Sum of electronic and thermal Free Energies -1185.494122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8695 -0.7346 0.3881 4.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3011 -150.6289 -168.2747 6.2362 3.0241 5.8946

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