GENERAL INFO

Title: 000106200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86478
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: -648.589583393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7393 3.4862 -0.3512 4.4475

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6865 -70.2836 -87.5195 -15.1930 2.6610 -1.6754

JOB |

Energies

Energy Value Units
SCF Done: -648.589641555 Eh
Zero-point correction 0.228036 Eh
Thermal correction to Energy 0.242957 Eh
Thermal correction to Enthalpy 0.243902 Eh
Thermal correction to Gibbs Free Energy 0.185708 Eh
Sum of electronic and zero-point Energies -648.361606 Eh
Sum of electronic and thermal Energies -648.346684 Eh
Sum of electronic and thermal Enthalpies -648.345740 Eh
Sum of electronic and thermal Free Energies -648.403934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6455 3.5752 0.0224 4.4476

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2379 -71.6561 -87.7052 -15.9696 -0.0028 -0.0183

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