GENERAL INFO

Title: 000082653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -670.875604256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2483 -0.1215 4.0452 4.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9971 -87.2442 -86.4369 -13.5687 11.2068 -2.1134

JOB |

Energies

Energy Value Units
SCF Done: -670.875620691 Eh
Zero-point correction 0.262264 Eh
Thermal correction to Energy 0.277345 Eh
Thermal correction to Enthalpy 0.278289 Eh
Thermal correction to Gibbs Free Energy 0.216856 Eh
Sum of electronic and zero-point Energies -670.613356 Eh
Sum of electronic and thermal Energies -670.598275 Eh
Sum of electronic and thermal Enthalpies -670.597331 Eh
Sum of electronic and thermal Free Energies -670.658765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1818 -0.5452 -4.0138 4.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3334 -87.1669 -87.4392 14.6511 9.7294 1.8140

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