GENERAL INFO

Title: 000002420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/263
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: -647.221904160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0005 -0.7383 0.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0837 -85.8652 -77.1602 -21.6037 -0.0136 -0.0056

JOB |

Energies

Energy Value Units
SCF Done: -647.221897819 Eh
Zero-point correction 0.200452 Eh
Thermal correction to Energy 0.215146 Eh
Thermal correction to Enthalpy 0.216090 Eh
Thermal correction to Gibbs Free Energy 0.156520 Eh
Sum of electronic and zero-point Energies -647.021446 Eh
Sum of electronic and thermal Energies -647.006752 Eh
Sum of electronic and thermal Enthalpies -647.005807 Eh
Sum of electronic and thermal Free Energies -647.065378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.7383 0.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6169 -87.3321 -77.1489 21.8988 0.0033 -0.0018

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