GENERAL INFO

Title: 000099573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63383
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: -629.901899939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6361 -3.4750 0.0000 3.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9092 -84.0129 -92.1895 2.5135 -0.0001 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -629.901903407 Eh
Zero-point correction 0.183290 Eh
Thermal correction to Energy 0.193683 Eh
Thermal correction to Enthalpy 0.194628 Eh
Thermal correction to Gibbs Free Energy 0.147201 Eh
Sum of electronic and zero-point Energies -629.718613 Eh
Sum of electronic and thermal Energies -629.708220 Eh
Sum of electronic and thermal Enthalpies -629.707276 Eh
Sum of electronic and thermal Free Energies -629.754702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6197 3.4779 0.0000 3.5327

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9519 -83.7246 -92.1895 -2.5702 0.0001 0.0002

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