GENERAL INFO

Title: 000086546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -553.970098089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2599 -0.8085 1.1951 4.4976

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9546 -67.7483 -71.9300 -2.4831 1.6143 0.0036

JOB |

Energies

Energy Value Units
SCF Done: -553.970095841 Eh
Zero-point correction 0.183803 Eh
Thermal correction to Energy 0.195182 Eh
Thermal correction to Enthalpy 0.196126 Eh
Thermal correction to Gibbs Free Energy 0.144524 Eh
Sum of electronic and zero-point Energies -553.786293 Eh
Sum of electronic and thermal Energies -553.774914 Eh
Sum of electronic and thermal Enthalpies -553.773969 Eh
Sum of electronic and thermal Free Energies -553.825572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2898 -0.5761 1.2236 4.4979

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9930 -67.7495 -71.8525 -1.9516 1.6009 -0.5151

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