GENERAL INFO

Title: 000174461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 9 O 4
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: -1606.92740561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0228 -1.8453 2.1288 10.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3785 -183.3952 -202.0561 -31.5169 1.3658 -0.4615

JOB |

Energies

Energy Value Units
SCF Done: -1606.92739060 Eh
Zero-point correction 0.460238 Eh
Thermal correction to Energy 0.494284 Eh
Thermal correction to Enthalpy 0.495228 Eh
Thermal correction to Gibbs Free Energy 0.386685 Eh
Sum of electronic and zero-point Energies -1606.467152 Eh
Sum of electronic and thermal Energies -1606.433107 Eh
Sum of electronic and thermal Enthalpies -1606.432162 Eh
Sum of electronic and thermal Free Energies -1606.540706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0189 -1.7285 2.2417 10.4111

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8928 -183.2967 -201.4645 -31.8684 4.4657 -1.8650

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