GENERAL INFO

Title: 000153360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98280
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: -648.310813458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7116 0.2419 0.6292 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1597 -74.6188 -96.4102 -1.6098 -5.6619 -3.3448

JOB |

Energies

Energy Value Units
SCF Done: -648.310811378 Eh
Zero-point correction 0.213772 Eh
Thermal correction to Energy 0.227222 Eh
Thermal correction to Enthalpy 0.228166 Eh
Thermal correction to Gibbs Free Energy 0.173611 Eh
Sum of electronic and zero-point Energies -648.097039 Eh
Sum of electronic and thermal Energies -648.083590 Eh
Sum of electronic and thermal Enthalpies -648.082645 Eh
Sum of electronic and thermal Free Energies -648.137200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7052 0.2458 -0.6450 1.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8339 -74.6181 -96.5476 1.4921 -5.2519 3.3492

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