GENERAL INFO

Title: 000233945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O2
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: -648.579602965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5151 0.9242 2.3319 2.9304

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8838 -86.7848 -83.9563 6.2924 4.8022 -1.3822

JOB |

Energies

Energy Value Units
SCF Done: -648.579587093 Eh
Zero-point correction 0.228386 Eh
Thermal correction to Energy 0.242759 Eh
Thermal correction to Enthalpy 0.243703 Eh
Thermal correction to Gibbs Free Energy 0.185518 Eh
Sum of electronic and zero-point Energies -648.351201 Eh
Sum of electronic and thermal Energies -648.336828 Eh
Sum of electronic and thermal Enthalpies -648.335884 Eh
Sum of electronic and thermal Free Energies -648.394069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5356 2.4829 0.2489 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2282 -85.8675 -85.1648 6.7313 -3.5827 2.0085

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