GENERAL INFO

Title: 000018869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 O 1
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: -573.413047469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 4.4948 -1.2863 4.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9072 -77.2819 -79.8372 5.0207 1.4499 6.3420

JOB |

Energies

Energy Value Units
SCF Done: -573.413060716 Eh
Zero-point correction 0.223614 Eh
Thermal correction to Energy 0.236864 Eh
Thermal correction to Enthalpy 0.237808 Eh
Thermal correction to Gibbs Free Energy 0.182833 Eh
Sum of electronic and zero-point Energies -573.189447 Eh
Sum of electronic and thermal Energies -573.176197 Eh
Sum of electronic and thermal Enthalpies -573.175253 Eh
Sum of electronic and thermal Free Energies -573.230227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0084 -3.9912 2.4349 4.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0311 -74.2282 -83.1456 -4.5139 -0.7490 5.1045

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