GENERAL INFO

Title: 000110739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88877
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: -555.202189613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2859 -0.0254 -0.5188 1.3869

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1111 -68.1419 -74.7062 -2.9370 -6.7915 -1.1750

JOB |

Energies

Energy Value Units
SCF Done: -555.202156611 Eh
Zero-point correction 0.207152 Eh
Thermal correction to Energy 0.217947 Eh
Thermal correction to Enthalpy 0.218892 Eh
Thermal correction to Gibbs Free Energy 0.171074 Eh
Sum of electronic and zero-point Energies -554.995005 Eh
Sum of electronic and thermal Energies -554.984209 Eh
Sum of electronic and thermal Enthalpies -554.983265 Eh
Sum of electronic and thermal Free Energies -555.031082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2709 0.0366 -0.5544 1.3871

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5943 -67.9950 -75.3816 -1.8281 -6.9786 -0.2674

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