GENERAL INFO

Title: 000143334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75690
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: -555.237262985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1067 1.2564 0.3634 1.7133

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9544 -73.9273 -71.5884 -6.3099 -1.9895 -0.0377

JOB |

Energies

Energy Value Units
SCF Done: -555.237283598 Eh
Zero-point correction 0.209031 Eh
Thermal correction to Energy 0.219985 Eh
Thermal correction to Enthalpy 0.220929 Eh
Thermal correction to Gibbs Free Energy 0.172053 Eh
Sum of electronic and zero-point Energies -555.028253 Eh
Sum of electronic and thermal Energies -555.017299 Eh
Sum of electronic and thermal Enthalpies -555.016355 Eh
Sum of electronic and thermal Free Energies -555.065231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0863 1.2821 -0.3334 1.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6510 -74.1027 -71.5629 6.0031 -2.0112 -0.0032

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