GENERAL INFO

Title: 000020227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 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: -746.533782777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7312 -3.7388 0.0094 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2800 -100.2205 -111.4767 -11.0783 0.0351 0.0224

JOB |

Energies

Energy Value Units
SCF Done: -746.533777705 Eh
Zero-point correction 0.244684 Eh
Thermal correction to Energy 0.258527 Eh
Thermal correction to Enthalpy 0.259471 Eh
Thermal correction to Gibbs Free Energy 0.203293 Eh
Sum of electronic and zero-point Energies -746.289094 Eh
Sum of electronic and thermal Energies -746.275251 Eh
Sum of electronic and thermal Enthalpies -746.274307 Eh
Sum of electronic and thermal Free Energies -746.330485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6384 3.7558 0.0094 3.8096

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9894 -99.4476 -111.4765 -11.0625 -0.0346 -0.0204

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