GENERAL INFO

Title: 000006706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 1 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: -782.421009062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3768 2.0192 -0.0994 3.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9894 -107.5590 -107.9115 -2.5226 -0.8064 -0.0613

JOB |

Energies

Energy Value Units
SCF Done: -782.420936815 Eh
Zero-point correction 0.221235 Eh
Thermal correction to Energy 0.235156 Eh
Thermal correction to Enthalpy 0.236100 Eh
Thermal correction to Gibbs Free Energy 0.180844 Eh
Sum of electronic and zero-point Energies -782.199701 Eh
Sum of electronic and thermal Energies -782.185781 Eh
Sum of electronic and thermal Enthalpies -782.184837 Eh
Sum of electronic and thermal Free Energies -782.240093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4917 -1.8779 0.0101 3.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7785 -107.3295 -107.9331 4.8398 0.0062 -0.0377

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