GENERAL INFO

Title: 000019963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 N 4 O 5
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: -1254.48647669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0086 -2.4983 -1.8129 3.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1657 -165.9198 -141.7691 0.7928 -6.4209 11.9093

JOB |

Energies

Energy Value Units
SCF Done: -1254.48649271 Eh
Zero-point correction 0.379493 Eh
Thermal correction to Energy 0.405356 Eh
Thermal correction to Enthalpy 0.406300 Eh
Thermal correction to Gibbs Free Energy 0.323954 Eh
Sum of electronic and zero-point Energies -1254.107000 Eh
Sum of electronic and thermal Energies -1254.081137 Eh
Sum of electronic and thermal Enthalpies -1254.080193 Eh
Sum of electronic and thermal Free Energies -1254.162539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8956 2.4798 -1.8948 3.2468

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1903 -166.8643 -141.2934 2.6744 6.6826 -10.6799

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