GENERAL INFO

Title: 000148300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 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: -629.956086171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2395 -2.3407 0.0002 3.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4110 -84.7872 -92.0463 -8.7792 0.0008 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -629.956081223 Eh
Zero-point correction 0.183038 Eh
Thermal correction to Energy 0.193839 Eh
Thermal correction to Enthalpy 0.194783 Eh
Thermal correction to Gibbs Free Energy 0.146499 Eh
Sum of electronic and zero-point Energies -629.773044 Eh
Sum of electronic and thermal Energies -629.762242 Eh
Sum of electronic and thermal Enthalpies -629.761298 Eh
Sum of electronic and thermal Free Energies -629.809582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2764 -2.3049 -0.0002 3.2396

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6458 -84.3278 -92.0461 8.8274 0.0009 -0.0026

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