GENERAL INFO

Title: 000200510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -553.789421927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8822 -0.9913 -1.1448 1.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1376 -76.1305 -77.0015 -7.2381 -6.7607 -4.0658

JOB |

Energies

Energy Value Units
SCF Done: -553.789431176 Eh
Zero-point correction 0.169615 Eh
Thermal correction to Energy 0.179755 Eh
Thermal correction to Enthalpy 0.180699 Eh
Thermal correction to Gibbs Free Energy 0.132438 Eh
Sum of electronic and zero-point Energies -553.619816 Eh
Sum of electronic and thermal Energies -553.609676 Eh
Sum of electronic and thermal Enthalpies -553.608732 Eh
Sum of electronic and thermal Free Energies -553.656993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8571 -0.9571 1.1919 1.7525

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8037 -75.9007 -77.5503 6.7398 -6.8066 4.1652

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