GENERAL INFO

Title: 000007440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4411
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: -514.726436308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4330 0.4236 -0.0006 6.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9307 -60.1600 -65.5432 1.6327 -0.0017 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -514.726440114 Eh
Zero-point correction 0.154429 Eh
Thermal correction to Energy 0.164869 Eh
Thermal correction to Enthalpy 0.165813 Eh
Thermal correction to Gibbs Free Energy 0.118083 Eh
Sum of electronic and zero-point Energies -514.572011 Eh
Sum of electronic and thermal Energies -514.561571 Eh
Sum of electronic and thermal Enthalpies -514.560627 Eh
Sum of electronic and thermal Free Energies -514.608357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4251 -0.5312 0.0006 6.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3648 -60.1888 -65.5433 -1.6884 0.0019 0.0014

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