GENERAL INFO

Title: 000096180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64513
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: -555.209496891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8096 -0.1122 -0.3946 2.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3847 -61.2104 -73.9099 11.5405 -6.7440 -5.7601

JOB |

Energies

Energy Value Units
SCF Done: -555.209491461 Eh
Zero-point correction 0.206237 Eh
Thermal correction to Energy 0.218668 Eh
Thermal correction to Enthalpy 0.219613 Eh
Thermal correction to Gibbs Free Energy 0.166533 Eh
Sum of electronic and zero-point Energies -555.003255 Eh
Sum of electronic and thermal Energies -554.990823 Eh
Sum of electronic and thermal Enthalpies -554.989879 Eh
Sum of electronic and thermal Free Energies -555.042958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8018 0.1122 0.4477 2.8395

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0883 -58.1893 -76.0468 -12.1665 3.2846 -1.6743

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