GENERAL INFO

Title: 000069314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -514.804638126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3734 -2.0848 -1.1044 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1487 -62.5882 -66.8518 -13.3593 -6.6896 2.9275

JOB |

Energies

Energy Value Units
SCF Done: -514.804611495 Eh
Zero-point correction 0.157090 Eh
Thermal correction to Energy 0.167064 Eh
Thermal correction to Enthalpy 0.168009 Eh
Thermal correction to Gibbs Free Energy 0.120512 Eh
Sum of electronic and zero-point Energies -514.647521 Eh
Sum of electronic and thermal Energies -514.637547 Eh
Sum of electronic and thermal Enthalpies -514.636603 Eh
Sum of electronic and thermal Free Energies -514.684099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6866 1.9948 -0.0237 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7497 -55.8277 -68.3454 11.8325 -0.0940 0.0151

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