GENERAL INFO

Title: 000153055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98422
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: -573.375756885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9583 3.2916 0.6376 5.9854

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8697 -74.8786 -79.4339 -1.9862 -0.5073 1.0209

JOB |

Energies

Energy Value Units
SCF Done: -573.375742093 Eh
Zero-point correction 0.222213 Eh
Thermal correction to Energy 0.234462 Eh
Thermal correction to Enthalpy 0.235406 Eh
Thermal correction to Gibbs Free Energy 0.184256 Eh
Sum of electronic and zero-point Energies -573.153529 Eh
Sum of electronic and thermal Energies -573.141280 Eh
Sum of electronic and thermal Enthalpies -573.140336 Eh
Sum of electronic and thermal Free Energies -573.191486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9636 -3.3451 0.0003 5.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6502 -74.6366 -79.6507 -1.4859 -0.0137 -0.0058

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