GENERAL INFO

Title: 000095303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61080
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: -513.588543222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9916 0.7729 -0.0219 1.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6661 -59.3128 -66.3667 -8.0154 0.3519 -0.1967

JOB |

Energies

Energy Value Units
SCF Done: -513.588546028 Eh
Zero-point correction 0.133303 Eh
Thermal correction to Energy 0.142821 Eh
Thermal correction to Enthalpy 0.143766 Eh
Thermal correction to Gibbs Free Energy 0.097239 Eh
Sum of electronic and zero-point Energies -513.455243 Eh
Sum of electronic and thermal Energies -513.445725 Eh
Sum of electronic and thermal Enthalpies -513.444780 Eh
Sum of electronic and thermal Free Energies -513.491307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9977 -0.7654 -0.0003 1.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7927 -59.4513 -66.3711 -8.0034 0.0022 -0.0013

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