GENERAL INFO

Title: 000007579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4285
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: -648.349122020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0145 -2.9392 0.0168 2.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5974 -81.8812 -89.6135 0.0519 -3.3016 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -648.349121781 Eh
Zero-point correction 0.213426 Eh
Thermal correction to Energy 0.227154 Eh
Thermal correction to Enthalpy 0.228098 Eh
Thermal correction to Gibbs Free Energy 0.172319 Eh
Sum of electronic and zero-point Energies -648.135696 Eh
Sum of electronic and thermal Energies -648.121968 Eh
Sum of electronic and thermal Enthalpies -648.121024 Eh
Sum of electronic and thermal Free Energies -648.176803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0153 -2.9392 -0.0094 2.9393

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5912 -82.3138 -89.6195 -0.0474 -3.2602 -0.0343

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