GENERAL INFO

Title: 000046414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 3
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: -708.855485319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2218 -1.5426 2.0447 2.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5232 -84.3934 -86.3426 -2.1186 0.7274 -9.6703

JOB |

Energies

Energy Value Units
SCF Done: -708.855427299 Eh
Zero-point correction 0.264577 Eh
Thermal correction to Energy 0.281129 Eh
Thermal correction to Enthalpy 0.282073 Eh
Thermal correction to Gibbs Free Energy 0.219922 Eh
Sum of electronic and zero-point Energies -708.590851 Eh
Sum of electronic and thermal Energies -708.574299 Eh
Sum of electronic and thermal Enthalpies -708.573354 Eh
Sum of electronic and thermal Free Energies -708.635506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2971 -1.7994 -1.8121 2.5709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5933 -81.8503 -88.7898 2.0667 0.2073 9.2221

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