GENERAL INFO

Title: 000076255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47406
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: -514.837129549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2741 -1.0971 0.0737 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7708 -51.6410 -68.3185 2.1129 -0.3255 -0.2474

JOB |

Energies

Energy Value Units
SCF Done: -514.837139015 Eh
Zero-point correction 0.156538 Eh
Thermal correction to Energy 0.166747 Eh
Thermal correction to Enthalpy 0.167691 Eh
Thermal correction to Gibbs Free Energy 0.120944 Eh
Sum of electronic and zero-point Energies -514.680601 Eh
Sum of electronic and thermal Energies -514.670392 Eh
Sum of electronic and thermal Enthalpies -514.669448 Eh
Sum of electronic and thermal Free Energies -514.716195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2168 1.1626 -0.0007 1.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8562 -51.3686 -68.3334 -1.7177 -0.0025 0.0025

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