GENERAL INFO

Title: 000108971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -571.207753756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2233 -2.9317 1.3084 3.9051

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2656 -64.3715 -72.8006 3.4271 8.3519 0.8627

JOB |

Energies

Energy Value Units
SCF Done: -571.207753907 Eh
Zero-point correction 0.194266 Eh
Thermal correction to Energy 0.206819 Eh
Thermal correction to Enthalpy 0.207763 Eh
Thermal correction to Gibbs Free Energy 0.154589 Eh
Sum of electronic and zero-point Energies -571.013488 Eh
Sum of electronic and thermal Energies -571.000935 Eh
Sum of electronic and thermal Enthalpies -570.999990 Eh
Sum of electronic and thermal Free Energies -571.053165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2705 -2.8227 1.4586 3.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1949 -64.4661 -73.7573 4.5424 7.0518 0.1564

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