GENERAL INFO

Title: 000272048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11NO2
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: -782.412367430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2459 0.6777 2.6033 5.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7528 -96.6303 -106.5698 14.4473 -10.4230 2.3006

JOB |

Energies

Energy Value Units
SCF Done: -782.412351930 Eh
Zero-point correction 0.220558 Eh
Thermal correction to Energy 0.235168 Eh
Thermal correction to Enthalpy 0.236113 Eh
Thermal correction to Gibbs Free Energy 0.178518 Eh
Sum of electronic and zero-point Energies -782.191794 Eh
Sum of electronic and thermal Energies -782.177183 Eh
Sum of electronic and thermal Enthalpies -782.176239 Eh
Sum of electronic and thermal Free Energies -782.233834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4907 -0.3155 2.2359 5.0265

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7867 -95.8061 -108.0860 15.6243 7.5633 -3.7314

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