GENERAL INFO

Title: 000111636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -555.230496669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7820 2.4451 -0.0734 3.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0672 -57.0883 -76.4057 6.2336 -0.3192 -1.3167

JOB |

Energies

Energy Value Units
SCF Done: -555.230513159 Eh
Zero-point correction 0.204325 Eh
Thermal correction to Energy 0.217770 Eh
Thermal correction to Enthalpy 0.218715 Eh
Thermal correction to Gibbs Free Energy 0.165266 Eh
Sum of electronic and zero-point Energies -555.026188 Eh
Sum of electronic and thermal Energies -555.012743 Eh
Sum of electronic and thermal Enthalpies -555.011798 Eh
Sum of electronic and thermal Free Energies -555.065247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4745 2.6423 0.0249 3.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3695 -58.1064 -76.4802 -6.1672 0.0369 0.0778

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