GENERAL INFO

Title: 000003779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1718
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: -708.873386743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3173 3.4026 3.7598 6.0596

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8988 -81.9088 -96.8098 8.2940 0.1050 5.6840

JOB |

Energies

Energy Value Units
SCF Done: -708.873391064 Eh
Zero-point correction 0.265048 Eh
Thermal correction to Energy 0.281219 Eh
Thermal correction to Enthalpy 0.282163 Eh
Thermal correction to Gibbs Free Energy 0.220218 Eh
Sum of electronic and zero-point Energies -708.608343 Eh
Sum of electronic and thermal Energies -708.592172 Eh
Sum of electronic and thermal Enthalpies -708.591228 Eh
Sum of electronic and thermal Free Energies -708.653173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3031 -4.6187 -2.1153 6.0595

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1158 -80.0097 -98.6345 -8.3516 2.9659 -1.8510

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