GENERAL INFO

Title: 000023550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -648.581135933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3950 5.7402 -0.0074 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3602 -79.7379 -87.5903 -2.9768 -0.0372 -0.0315

JOB |

Energies

Energy Value Units
SCF Done: -648.581134444 Eh
Zero-point correction 0.227781 Eh
Thermal correction to Energy 0.242528 Eh
Thermal correction to Enthalpy 0.243472 Eh
Thermal correction to Gibbs Free Energy 0.185165 Eh
Sum of electronic and zero-point Energies -648.353353 Eh
Sum of electronic and thermal Energies -648.338606 Eh
Sum of electronic and thermal Enthalpies -648.337662 Eh
Sum of electronic and thermal Free Energies -648.395969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4083 5.7369 0.0074 5.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5669 -80.2722 -87.5903 2.4148 -0.0387 0.0271

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