GENERAL INFO

Title: 000121895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -856.255570080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4262 -2.5121 -1.2480 7.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2144 -105.2997 -105.7221 3.5221 -3.9945 0.4441

JOB |

Energies

Energy Value Units
SCF Done: -856.255559596 Eh
Zero-point correction 0.282019 Eh
Thermal correction to Energy 0.300457 Eh
Thermal correction to Enthalpy 0.301401 Eh
Thermal correction to Gibbs Free Energy 0.233418 Eh
Sum of electronic and zero-point Energies -855.973540 Eh
Sum of electronic and thermal Energies -855.955103 Eh
Sum of electronic and thermal Enthalpies -855.954158 Eh
Sum of electronic and thermal Free Energies -856.022141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4176 2.5158 -1.2862 7.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7256 -105.3334 -105.5793 2.6920 3.4265 -0.3584

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