GENERAL INFO

Title: 000083351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55453
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: -514.730658864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9948 1.3178 -0.2304 6.1423

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8155 -54.8856 -65.5590 7.1193 0.3916 -0.4177

JOB |

Energies

Energy Value Units
SCF Done: -514.730649495 Eh
Zero-point correction 0.152959 Eh
Thermal correction to Energy 0.163875 Eh
Thermal correction to Enthalpy 0.164819 Eh
Thermal correction to Gibbs Free Energy 0.116843 Eh
Sum of electronic and zero-point Energies -514.577690 Eh
Sum of electronic and thermal Energies -514.566774 Eh
Sum of electronic and thermal Enthalpies -514.565830 Eh
Sum of electronic and thermal Free Energies -514.613806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7051 2.2763 0.0023 6.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1148 -53.4349 -65.5499 2.6554 0.0170 -0.0004

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