GENERAL INFO

Title: 000025999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -590.897096337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5156 -5.0502 0.0359 5.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8954 -83.2838 -75.3906 -6.9203 1.0626 -1.8825

JOB |

Energies

Energy Value Units
SCF Done: -590.897125859 Eh
Zero-point correction 0.167691 Eh
Thermal correction to Energy 0.178587 Eh
Thermal correction to Enthalpy 0.179531 Eh
Thermal correction to Gibbs Free Energy 0.130289 Eh
Sum of electronic and zero-point Energies -590.729435 Eh
Sum of electronic and thermal Energies -590.718539 Eh
Sum of electronic and thermal Enthalpies -590.717595 Eh
Sum of electronic and thermal Free Energies -590.766837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0382 -5.0521 -0.4969 5.0766

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6804 -84.5654 -75.2544 5.0052 1.4931 0.6355

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