GENERAL INFO

Title: 000004086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1538
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: -708.874567890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0507 0.2365 1.9036 3.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7494 -87.2900 -95.6785 -2.6854 0.3546 1.4967

JOB |

Energies

Energy Value Units
SCF Done: -708.874516879 Eh
Zero-point correction 0.265112 Eh
Thermal correction to Energy 0.281172 Eh
Thermal correction to Enthalpy 0.282116 Eh
Thermal correction to Gibbs Free Energy 0.220539 Eh
Sum of electronic and zero-point Energies -708.609405 Eh
Sum of electronic and thermal Energies -708.593345 Eh
Sum of electronic and thermal Enthalpies -708.592401 Eh
Sum of electronic and thermal Free Energies -708.653977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0550 -0.8354 -1.7194 3.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6088 -87.5458 -95.6704 1.9048 -1.4822 -1.7932

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