GENERAL INFO

Title: 000166768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -513.555146980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9867 3.6167 -1.4096 4.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0442 -63.9131 -65.1853 -5.3426 -7.3132 -7.2467

JOB |

Energies

Energy Value Units
SCF Done: -513.555127030 Eh
Zero-point correction 0.131383 Eh
Thermal correction to Energy 0.141595 Eh
Thermal correction to Enthalpy 0.142539 Eh
Thermal correction to Gibbs Free Energy 0.094356 Eh
Sum of electronic and zero-point Energies -513.423744 Eh
Sum of electronic and thermal Energies -513.413532 Eh
Sum of electronic and thermal Enthalpies -513.412588 Eh
Sum of electronic and thermal Free Energies -513.460771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9585 3.8118 -0.8059 4.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3689 -62.3605 -67.7433 -4.0991 -7.5765 -7.2344

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