GENERAL INFO

Title: 000107875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 3 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: -741.588458500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3330 -1.1223 0.3403 3.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3740 -104.3673 -88.1053 -8.3173 -0.1961 -3.9488

JOB |

Energies

Energy Value Units
SCF Done: -741.588443572 Eh
Zero-point correction 0.233134 Eh
Thermal correction to Energy 0.248519 Eh
Thermal correction to Enthalpy 0.249463 Eh
Thermal correction to Gibbs Free Energy 0.188893 Eh
Sum of electronic and zero-point Energies -741.355309 Eh
Sum of electronic and thermal Energies -741.339924 Eh
Sum of electronic and thermal Enthalpies -741.338980 Eh
Sum of electronic and thermal Free Energies -741.399551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3280 0.8296 -0.8473 3.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4163 -87.2166 -105.4908 -3.5866 6.3785 2.3063

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