GENERAL INFO

Title: 000171091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108100
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: -513.606024571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4377 -0.3840 0.1267 3.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4526 -76.1634 -63.2380 1.1137 -0.1791 0.0832

JOB |

Energies

Energy Value Units
SCF Done: -513.606016323 Eh
Zero-point correction 0.134846 Eh
Thermal correction to Energy 0.143642 Eh
Thermal correction to Enthalpy 0.144586 Eh
Thermal correction to Gibbs Free Energy 0.100940 Eh
Sum of electronic and zero-point Energies -513.471170 Eh
Sum of electronic and thermal Energies -513.462374 Eh
Sum of electronic and thermal Enthalpies -513.461430 Eh
Sum of electronic and thermal Free Energies -513.505076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4528 0.2414 -0.0038 3.4612

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5332 -76.2267 -63.2478 -0.0798 -0.0809 0.3558

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