GENERAL INFO

Title: 000018357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13577
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: -629.952364880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0141 3.4253 -0.0014 4.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1391 -86.4434 -92.3489 2.1723 0.0064 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -629.952365255 Eh
Zero-point correction 0.182979 Eh
Thermal correction to Energy 0.194261 Eh
Thermal correction to Enthalpy 0.195205 Eh
Thermal correction to Gibbs Free Energy 0.146167 Eh
Sum of electronic and zero-point Energies -629.769386 Eh
Sum of electronic and thermal Energies -629.758104 Eh
Sum of electronic and thermal Enthalpies -629.757160 Eh
Sum of electronic and thermal Free Energies -629.806198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0031 -3.4350 -0.0014 4.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5405 -86.4077 -92.3488 2.2779 -0.0067 -0.0003

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