GENERAL INFO

Title: 000015392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 1 O 1
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: -516.947035038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0529 -3.9027 0.1282 3.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2078 -71.9588 -70.7427 -9.5981 1.3545 -0.8004

JOB |

Energies

Energy Value Units
SCF Done: -516.946993354 Eh
Zero-point correction 0.185891 Eh
Thermal correction to Energy 0.196604 Eh
Thermal correction to Enthalpy 0.197548 Eh
Thermal correction to Gibbs Free Energy 0.149028 Eh
Sum of electronic and zero-point Energies -516.761102 Eh
Sum of electronic and thermal Energies -516.750390 Eh
Sum of electronic and thermal Enthalpies -516.749446 Eh
Sum of electronic and thermal Free Energies -516.797966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2035 -3.8308 -0.7317 3.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9608 -71.4972 -70.3049 9.1768 2.8784 1.1254

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