GENERAL INFO

Title: 000089720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57865
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: -514.820449797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4579 -4.5809 -0.3573 5.7506

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7422 -57.1096 -64.7446 -9.7577 0.6834 3.4641

JOB |

Energies

Energy Value Units
SCF Done: -514.820469405 Eh
Zero-point correction 0.157164 Eh
Thermal correction to Energy 0.167066 Eh
Thermal correction to Enthalpy 0.168011 Eh
Thermal correction to Gibbs Free Energy 0.121713 Eh
Sum of electronic and zero-point Energies -514.663305 Eh
Sum of electronic and thermal Energies -514.653403 Eh
Sum of electronic and thermal Enthalpies -514.652459 Eh
Sum of electronic and thermal Free Energies -514.698756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8903 4.2343 0.0806 5.7507

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3411 -54.4548 -65.2643 -6.7561 -2.2811 -3.9422

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