GENERAL INFO

Title: 000018856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 1 O 1
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: -558.625625746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3341 -3.4290 -0.0041 4.1480

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9697 -76.3884 -78.4541 -11.3068 -0.0141 -0.0069

JOB |

Energies

Energy Value Units
SCF Done: -558.625511123 Eh
Zero-point correction 0.264177 Eh
Thermal correction to Energy 0.274587 Eh
Thermal correction to Enthalpy 0.275531 Eh
Thermal correction to Gibbs Free Energy 0.228944 Eh
Sum of electronic and zero-point Energies -558.361334 Eh
Sum of electronic and thermal Energies -558.350924 Eh
Sum of electronic and thermal Enthalpies -558.349980 Eh
Sum of electronic and thermal Free Energies -558.396567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2413 3.4905 0.0003 4.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3462 -77.0359 -78.4549 -11.5511 -0.0003 -0.0011

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