GENERAL INFO

Title: 000000400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5100
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: -513.613738463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6782 0.1359 -0.0142 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9599 -66.5292 -66.1932 -6.9877 -0.0189 0.0352

JOB |

Energies

Energy Value Units
SCF Done: -513.613748665 Eh
Zero-point correction 0.134430 Eh
Thermal correction to Energy 0.143483 Eh
Thermal correction to Enthalpy 0.144427 Eh
Thermal correction to Gibbs Free Energy 0.100041 Eh
Sum of electronic and zero-point Energies -513.479319 Eh
Sum of electronic and thermal Energies -513.470266 Eh
Sum of electronic and thermal Enthalpies -513.469322 Eh
Sum of electronic and thermal Free Energies -513.513708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6805 0.0297 -0.0137 3.6807

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8906 -67.1475 -66.1931 -6.8027 0.0223 -0.0346

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