GENERAL INFO

Title: 000060215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37310
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -705.018016312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2827 -1.3605 -0.1380 7.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5786 -78.6664 -94.8675 8.5765 0.0537 0.7323

JOB |

Energies

Energy Value Units
SCF Done: -705.018025683 Eh
Zero-point correction 0.184411 Eh
Thermal correction to Energy 0.196757 Eh
Thermal correction to Enthalpy 0.197702 Eh
Thermal correction to Gibbs Free Energy 0.145901 Eh
Sum of electronic and zero-point Energies -704.833615 Eh
Sum of electronic and thermal Energies -704.821268 Eh
Sum of electronic and thermal Enthalpies -704.820324 Eh
Sum of electronic and thermal Free Energies -704.872125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2532 1.5172 0.0007 7.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2107 -78.3408 -94.8961 -7.6816 -0.0264 -0.0091

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