GENERAL INFO

Title: 000025164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -628.940029795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2685 2.5547 0.7253 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7880 -71.4657 -86.2185 -6.0920 -1.5278 -0.5216

JOB |

Energies

Energy Value Units
SCF Done: -628.940040386 Eh
Zero-point correction 0.173872 Eh
Thermal correction to Energy 0.185338 Eh
Thermal correction to Enthalpy 0.186282 Eh
Thermal correction to Gibbs Free Energy 0.135819 Eh
Sum of electronic and zero-point Energies -628.766168 Eh
Sum of electronic and thermal Energies -628.754702 Eh
Sum of electronic and thermal Enthalpies -628.753758 Eh
Sum of electronic and thermal Free Energies -628.804222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2205 2.6181 0.7139 4.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5154 -72.0135 -86.1987 -6.0561 -1.4502 -0.4887

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