GENERAL INFO

Title: 000075568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48957
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: -514.828605643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5587 0.0240 0.0001 3.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1544 -59.2229 -68.3506 -9.0126 -0.0012 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -514.828603213 Eh
Zero-point correction 0.156078 Eh
Thermal correction to Energy 0.166566 Eh
Thermal correction to Enthalpy 0.167510 Eh
Thermal correction to Gibbs Free Energy 0.120415 Eh
Sum of electronic and zero-point Energies -514.672526 Eh
Sum of electronic and thermal Energies -514.662037 Eh
Sum of electronic and thermal Enthalpies -514.661093 Eh
Sum of electronic and thermal Free Energies -514.708188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5587 -0.0395 -0.0001 3.5589

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9703 -59.5413 -68.3507 8.8356 -0.0007 -0.0018

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