GENERAL INFO

Title: 000091247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -633.709871209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2494 -1.8190 1.0729 2.1265

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2434 -77.0435 -86.8830 7.0004 -9.8812 -0.0911

JOB |

Energies

Energy Value Units
SCF Done: -633.709846058 Eh
Zero-point correction 0.261038 Eh
Thermal correction to Energy 0.276577 Eh
Thermal correction to Enthalpy 0.277522 Eh
Thermal correction to Gibbs Free Energy 0.218188 Eh
Sum of electronic and zero-point Energies -633.448808 Eh
Sum of electronic and thermal Energies -633.433269 Eh
Sum of electronic and thermal Enthalpies -633.432324 Eh
Sum of electronic and thermal Free Energies -633.491658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4112 1.8679 -0.9293 2.1264

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1484 -75.7570 -87.4307 -7.4413 8.9584 0.0924

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