GENERAL INFO

Title: 000065865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39811
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: -648.548877174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4170 1.5872 -0.8354 4.7673

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8144 -86.1349 -79.9618 3.4245 -9.5799 5.2575

JOB |

Energies

Energy Value Units
SCF Done: -648.548935445 Eh
Zero-point correction 0.229624 Eh
Thermal correction to Energy 0.242772 Eh
Thermal correction to Enthalpy 0.243716 Eh
Thermal correction to Gibbs Free Energy 0.189091 Eh
Sum of electronic and zero-point Energies -648.319311 Eh
Sum of electronic and thermal Energies -648.306164 Eh
Sum of electronic and thermal Enthalpies -648.305220 Eh
Sum of electronic and thermal Free Energies -648.359844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4965 -0.9782 1.2453 4.7672

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0335 -88.4047 -80.8010 10.4066 3.7374 4.5157

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