GENERAL INFO

Title: 000021211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14471
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: -782.386750145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0057 -2.1897 -1.5572 2.6869

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8987 -90.5983 -113.3207 0.0045 -0.0033 6.5738

JOB |

Energies

Energy Value Units
SCF Done: -782.386744223 Eh
Zero-point correction 0.218807 Eh
Thermal correction to Energy 0.232526 Eh
Thermal correction to Enthalpy 0.233471 Eh
Thermal correction to Gibbs Free Energy 0.178218 Eh
Sum of electronic and zero-point Energies -782.167937 Eh
Sum of electronic and thermal Energies -782.154218 Eh
Sum of electronic and thermal Enthalpies -782.153274 Eh
Sum of electronic and thermal Free Energies -782.208526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0050 2.2098 -1.5286 2.6870

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8990 -90.9866 -113.5310 0.0063 0.0067 -6.0534

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