GENERAL INFO

Title: 000129982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: -1482.14057591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4519 -2.9818 1.4594 10.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.7098 -186.4849 -180.0428 23.2243 3.4706 -1.4653

JOB |

Energies

Energy Value Units
SCF Done: -1482.14056973 Eh
Zero-point correction 0.421305 Eh
Thermal correction to Energy 0.451394 Eh
Thermal correction to Enthalpy 0.452338 Eh
Thermal correction to Gibbs Free Energy 0.353751 Eh
Sum of electronic and zero-point Energies -1481.719265 Eh
Sum of electronic and thermal Energies -1481.689176 Eh
Sum of electronic and thermal Enthalpies -1481.688232 Eh
Sum of electronic and thermal Free Energies -1481.786818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4172 -3.1439 1.3636 10.9664

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.9140 -187.3194 -180.1729 24.8510 3.7097 -1.6125

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