GENERAL INFO

Title: 000086986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57224
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: -514.814557637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3787 2.3088 0.5281 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7416 -64.1376 -63.3463 19.3014 -0.6935 -2.9445

JOB |

Energies

Energy Value Units
SCF Done: -514.814588923 Eh
Zero-point correction 0.156509 Eh
Thermal correction to Energy 0.166789 Eh
Thermal correction to Enthalpy 0.167734 Eh
Thermal correction to Gibbs Free Energy 0.119387 Eh
Sum of electronic and zero-point Energies -514.658080 Eh
Sum of electronic and thermal Energies -514.647800 Eh
Sum of electronic and thermal Enthalpies -514.646855 Eh
Sum of electronic and thermal Free Energies -514.695202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0321 2.1347 1.0930 2.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7269 -58.2752 -63.5007 18.5475 4.2008 0.2017

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