GENERAL INFO

Title: 000028441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 2
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: -854.773648114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6294 1.0497 0.0047 6.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1136 -99.2414 -113.0687 2.1515 -0.1291 -0.4143

JOB |

Energies

Energy Value Units
SCF Done: -854.773632869 Eh
Zero-point correction 0.242272 Eh
Thermal correction to Energy 0.258519 Eh
Thermal correction to Enthalpy 0.259463 Eh
Thermal correction to Gibbs Free Energy 0.196734 Eh
Sum of electronic and zero-point Energies -854.531361 Eh
Sum of electronic and thermal Energies -854.515114 Eh
Sum of electronic and thermal Enthalpies -854.514170 Eh
Sum of electronic and thermal Free Energies -854.576899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6598 0.8343 -0.0097 6.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6927 -99.1974 -113.0823 -1.4287 0.0015 -0.0597

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