GENERAL INFO

Title: 000019972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 6
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: -1235.10043671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9635 0.0314 2.9296 4.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7120 -148.9517 -152.2305 12.4822 -15.6356 4.9175

JOB |

Energies

Energy Value Units
SCF Done: -1235.10045777 Eh
Zero-point correction 0.338857 Eh
Thermal correction to Energy 0.363653 Eh
Thermal correction to Enthalpy 0.364598 Eh
Thermal correction to Gibbs Free Energy 0.283220 Eh
Sum of electronic and zero-point Energies -1234.761601 Eh
Sum of electronic and thermal Energies -1234.736804 Eh
Sum of electronic and thermal Enthalpies -1234.735860 Eh
Sum of electronic and thermal Free Energies -1234.817238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1135 -0.0826 2.7681 4.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7874 -148.7713 -152.9050 13.1292 -13.8535 5.3569

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