GENERAL INFO

Title: 000151247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94507
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: -555.221475083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4905 3.3192 -2.2530 4.0415

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1451 -67.4738 -70.0571 -1.3662 -0.5446 -3.6813

JOB |

Energies

Energy Value Units
SCF Done: -555.221460147 Eh
Zero-point correction 0.206108 Eh
Thermal correction to Energy 0.218597 Eh
Thermal correction to Enthalpy 0.219541 Eh
Thermal correction to Gibbs Free Energy 0.166593 Eh
Sum of electronic and zero-point Energies -555.015353 Eh
Sum of electronic and thermal Energies -555.002864 Eh
Sum of electronic and thermal Enthalpies -555.001919 Eh
Sum of electronic and thermal Free Energies -555.054867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 2.8305 2.8207 4.0414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0338 -69.1840 -68.7060 0.9139 -0.8396 3.7007

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