GENERAL INFO

Title: 000084845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -707.249119792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0397 -1.4713 1.6565 3.7615

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9579 -93.3867 -98.7959 -16.0928 -6.8055 4.8442

JOB |

Energies

Energy Value Units
SCF Done: -707.249082150 Eh
Zero-point correction 0.216987 Eh
Thermal correction to Energy 0.229876 Eh
Thermal correction to Enthalpy 0.230820 Eh
Thermal correction to Gibbs Free Energy 0.176803 Eh
Sum of electronic and zero-point Energies -707.032095 Eh
Sum of electronic and thermal Energies -707.019206 Eh
Sum of electronic and thermal Enthalpies -707.018262 Eh
Sum of electronic and thermal Free Energies -707.072279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0081 -1.7434 1.4348 3.7612

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4198 -95.8121 -99.8353 -14.5559 -5.5772 3.3757

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