GENERAL INFO

Title: 000134376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 2
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: -819.239395261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9495 2.7344 -0.6495 2.9665

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0566 -111.0210 -105.1007 8.8887 4.9289 7.9765

JOB |

Energies

Energy Value Units
SCF Done: -819.239336750 Eh
Zero-point correction 0.288158 Eh
Thermal correction to Energy 0.304190 Eh
Thermal correction to Enthalpy 0.305134 Eh
Thermal correction to Gibbs Free Energy 0.243929 Eh
Sum of electronic and zero-point Energies -818.951178 Eh
Sum of electronic and thermal Energies -818.935147 Eh
Sum of electronic and thermal Enthalpies -818.934203 Eh
Sum of electronic and thermal Free Energies -818.995408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2114 2.7000 0.2072 2.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8461 -114.3891 -102.8978 -4.6608 6.5532 -5.8246

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