GENERAL INFO

Title: 000019964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 O 7
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: -1442.88164339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9020 -2.3222 2.1597 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7156 -186.3549 -174.7909 -11.2724 6.2227 -2.2417

JOB |

Energies

Energy Value Units
SCF Done: -1442.88162690 Eh
Zero-point correction 0.393536 Eh
Thermal correction to Energy 0.422494 Eh
Thermal correction to Enthalpy 0.423438 Eh
Thermal correction to Gibbs Free Energy 0.332463 Eh
Sum of electronic and zero-point Energies -1442.488091 Eh
Sum of electronic and thermal Energies -1442.459133 Eh
Sum of electronic and thermal Enthalpies -1442.458189 Eh
Sum of electronic and thermal Free Energies -1442.549163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9009 2.6130 1.7975 3.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8994 -185.0974 -176.0645 -13.2964 -2.7429 3.4852

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