GENERAL INFO

Title: 000150663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -628.978658641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0229 4.3104 -0.5550 4.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2341 -77.6023 -85.5139 -3.1985 1.0474 3.7389

JOB |

Energies

Energy Value Units
SCF Done: -628.978676124 Eh
Zero-point correction 0.173187 Eh
Thermal correction to Energy 0.184936 Eh
Thermal correction to Enthalpy 0.185880 Eh
Thermal correction to Gibbs Free Energy 0.134789 Eh
Sum of electronic and zero-point Energies -628.805489 Eh
Sum of electronic and thermal Energies -628.793740 Eh
Sum of electronic and thermal Enthalpies -628.792796 Eh
Sum of electronic and thermal Free Energies -628.843887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2654 4.3085 -0.5061 4.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8223 -78.0462 -85.4420 -2.5026 0.5627 3.8881

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