GENERAL INFO

Title: 000185029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -632.542017162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3550 -3.3185 3.9216 5.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8369 -75.0572 -89.9620 -0.4809 4.6331 4.2764

JOB |

Energies

Energy Value Units
SCF Done: -632.542015995 Eh
Zero-point correction 0.238940 Eh
Thermal correction to Energy 0.253769 Eh
Thermal correction to Enthalpy 0.254714 Eh
Thermal correction to Gibbs Free Energy 0.196917 Eh
Sum of electronic and zero-point Energies -632.303076 Eh
Sum of electronic and thermal Energies -632.288247 Eh
Sum of electronic and thermal Enthalpies -632.287302 Eh
Sum of electronic and thermal Free Energies -632.345099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1350 3.6143 3.4886 5.1499

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8430 -76.1049 -89.8931 -1.1243 -4.9843 -5.5660

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