GENERAL INFO

Title: 000065830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 3 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: -1201.12428667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4708 4.4008 2.7296 7.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9021 -166.1005 -155.7882 2.9118 5.2100 -13.4440

JOB |

Energies

Energy Value Units
SCF Done: -1201.12437305 Eh
Zero-point correction 0.377232 Eh
Thermal correction to Energy 0.401981 Eh
Thermal correction to Enthalpy 0.402925 Eh
Thermal correction to Gibbs Free Energy 0.320349 Eh
Sum of electronic and zero-point Energies -1200.747141 Eh
Sum of electronic and thermal Energies -1200.722392 Eh
Sum of electronic and thermal Enthalpies -1200.721448 Eh
Sum of electronic and thermal Free Energies -1200.804024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9438 3.7144 2.7616 7.5334

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8677 -165.3390 -155.5766 7.6054 6.2692 -12.8100

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