GENERAL INFO

Title: 000170422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 2 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: -799.614706446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2296 -1.1983 1.1188 1.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8148 -111.4440 -99.9640 4.9114 -19.6382 1.0840

JOB |

Energies

Energy Value Units
SCF Done: -799.614701324 Eh
Zero-point correction 0.229402 Eh
Thermal correction to Energy 0.244961 Eh
Thermal correction to Enthalpy 0.245905 Eh
Thermal correction to Gibbs Free Energy 0.184481 Eh
Sum of electronic and zero-point Energies -799.385300 Eh
Sum of electronic and thermal Energies -799.369740 Eh
Sum of electronic and thermal Enthalpies -799.368796 Eh
Sum of electronic and thermal Free Energies -799.430220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 -1.1063 1.2008 1.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5025 -99.6519 -110.9285 -19.9299 6.1550 0.3821

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