GENERAL INFO

Title: 000170450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -647.377190769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7875 2.1077 -2.1907 3.1404

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0667 -63.5362 -87.4208 -5.4781 -9.3810 -0.1583

JOB |

Energies

Energy Value Units
SCF Done: -647.377154437 Eh
Zero-point correction 0.207252 Eh
Thermal correction to Energy 0.220272 Eh
Thermal correction to Enthalpy 0.221216 Eh
Thermal correction to Gibbs Free Energy 0.168021 Eh
Sum of electronic and zero-point Energies -647.169902 Eh
Sum of electronic and thermal Energies -647.156882 Eh
Sum of electronic and thermal Enthalpies -647.155938 Eh
Sum of electronic and thermal Free Energies -647.209134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7631 1.8895 2.3898 3.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9009 -63.5063 -87.0692 6.3574 -8.4183 2.0031

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