GENERAL INFO

Title: 000146313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.844232710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5073 5.3290 0.3293 5.5479

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1185 -65.7784 -75.4267 9.4500 0.1292 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -552.844245283 Eh
Zero-point correction 0.161282 Eh
Thermal correction to Energy 0.172287 Eh
Thermal correction to Enthalpy 0.173232 Eh
Thermal correction to Gibbs Free Energy 0.123625 Eh
Sum of electronic and zero-point Energies -552.682963 Eh
Sum of electronic and thermal Energies -552.671958 Eh
Sum of electronic and thermal Enthalpies -552.671014 Eh
Sum of electronic and thermal Free Energies -552.720620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5042 5.3400 0.0114 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9825 -65.7308 -75.4126 -9.2477 -0.0550 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License