GENERAL INFO

Title: 000085362
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 3 O 3
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: -932.469412794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0294 0.0012 3.8970 4.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2277 -112.8577 -116.1217 -13.7176 2.9973 1.4908

JOB |

Energies

Energy Value Units
SCF Done: -932.469370747 Eh
Zero-point correction 0.295451 Eh
Thermal correction to Energy 0.314793 Eh
Thermal correction to Enthalpy 0.315737 Eh
Thermal correction to Gibbs Free Energy 0.245608 Eh
Sum of electronic and zero-point Energies -932.173920 Eh
Sum of electronic and thermal Energies -932.154578 Eh
Sum of electronic and thermal Enthalpies -932.153634 Eh
Sum of electronic and thermal Free Energies -932.223763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8898 -0.3476 3.9515 4.3939

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4396 -117.1011 -116.8688 -11.5906 1.9614 2.2058

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