GENERAL INFO

Title: 000151256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 2 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: -610.505614506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0047 0.4050 -0.9455 1.0286

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6563 -88.6111 -78.5750 -7.5935 1.1530 1.6391

JOB |

Energies

Energy Value Units
SCF Done: -610.505636613 Eh
Zero-point correction 0.221635 Eh
Thermal correction to Energy 0.235209 Eh
Thermal correction to Enthalpy 0.236154 Eh
Thermal correction to Gibbs Free Energy 0.180187 Eh
Sum of electronic and zero-point Energies -610.284002 Eh
Sum of electronic and thermal Energies -610.270427 Eh
Sum of electronic and thermal Enthalpies -610.269483 Eh
Sum of electronic and thermal Free Energies -610.325450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0240 0.5038 0.8964 1.0285

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9988 -88.5085 -78.3653 8.3096 0.6798 -0.4418

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