GENERAL INFO

Title: 000135819
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -779.737951829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2979 -7.8437 -0.3575 8.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8071 -108.5765 -109.6838 -13.3904 -2.0441 1.1126

JOB |

Energies

Energy Value Units
SCF Done: -779.737951681 Eh
Zero-point correction 0.242735 Eh
Thermal correction to Energy 0.257653 Eh
Thermal correction to Enthalpy 0.258597 Eh
Thermal correction to Gibbs Free Energy 0.199626 Eh
Sum of electronic and zero-point Energies -779.495217 Eh
Sum of electronic and thermal Energies -779.480299 Eh
Sum of electronic and thermal Enthalpies -779.479355 Eh
Sum of electronic and thermal Free Energies -779.538325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4072 7.7721 -0.7197 8.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0831 -109.8912 -109.6978 -11.9098 2.1140 -0.5517

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