GENERAL INFO

Title: 000006974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3204
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: -514.722332324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6458 2.5062 0.0550 5.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8948 -62.3657 -65.5104 6.7852 -0.1349 -0.0709

JOB |

Energies

Energy Value Units
SCF Done: -514.722315909 Eh
Zero-point correction 0.154366 Eh
Thermal correction to Energy 0.163981 Eh
Thermal correction to Enthalpy 0.164925 Eh
Thermal correction to Gibbs Free Energy 0.118045 Eh
Sum of electronic and zero-point Energies -514.567950 Eh
Sum of electronic and thermal Energies -514.558335 Eh
Sum of electronic and thermal Enthalpies -514.557391 Eh
Sum of electronic and thermal Free Energies -514.604271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4139 2.8951 0.0551 5.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5503 -63.4136 -65.5097 6.9119 -0.1606 -0.0606

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