GENERAL INFO

Title: 000150004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 5 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: -1385.93809246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5909 3.7119 1.3590 4.7263

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0497 -152.5588 -169.4186 -21.2768 3.2632 1.7780

JOB |

Energies

Energy Value Units
SCF Done: -1385.93809621 Eh
Zero-point correction 0.406304 Eh
Thermal correction to Energy 0.436296 Eh
Thermal correction to Enthalpy 0.437240 Eh
Thermal correction to Gibbs Free Energy 0.341843 Eh
Sum of electronic and zero-point Energies -1385.531792 Eh
Sum of electronic and thermal Energies -1385.501800 Eh
Sum of electronic and thermal Enthalpies -1385.500856 Eh
Sum of electronic and thermal Free Energies -1385.596254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6362 -3.6888 1.3343 4.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2401 -152.3172 -169.5597 -21.3984 -3.1374 -1.6086

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