GENERAL INFO

Title: 000167270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 1
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: -648.354435318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -4.6825 -0.0054 4.6825

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3184 -76.9247 -86.0996 0.0355 -1.6464 -0.0148

JOB |

Energies

Energy Value Units
SCF Done: -648.354438879 Eh
Zero-point correction 0.214049 Eh
Thermal correction to Energy 0.227529 Eh
Thermal correction to Enthalpy 0.228473 Eh
Thermal correction to Gibbs Free Energy 0.173456 Eh
Sum of electronic and zero-point Energies -648.140389 Eh
Sum of electronic and thermal Energies -648.126910 Eh
Sum of electronic and thermal Enthalpies -648.125966 Eh
Sum of electronic and thermal Free Energies -648.180982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0164 4.6825 0.0014 4.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2860 -77.7331 -86.1321 -0.0262 1.4823 -0.0198

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