GENERAL INFO

Title: 000029520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -592.097329973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3900 5.5723 -0.0008 5.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5354 -72.0603 -81.5856 -1.4525 0.0007 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -592.097326625 Eh
Zero-point correction 0.188552 Eh
Thermal correction to Energy 0.200951 Eh
Thermal correction to Enthalpy 0.201895 Eh
Thermal correction to Gibbs Free Energy 0.149498 Eh
Sum of electronic and zero-point Energies -591.908775 Eh
Sum of electronic and thermal Energies -591.896375 Eh
Sum of electronic and thermal Enthalpies -591.895431 Eh
Sum of electronic and thermal Free Energies -591.947829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4473 5.5680 0.0005 5.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6081 -72.2848 -81.5855 -1.8215 -0.0005 -0.0012

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