GENERAL INFO

Title: 000020223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15001
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: -633.714843772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4124 -0.3950 -1.3278 4.6248

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1774 -72.8984 -87.0345 8.2081 1.1702 1.3539

JOB |

Energies

Energy Value Units
SCF Done: -633.714822109 Eh
Zero-point correction 0.261064 Eh
Thermal correction to Energy 0.275455 Eh
Thermal correction to Enthalpy 0.276400 Eh
Thermal correction to Gibbs Free Energy 0.219262 Eh
Sum of electronic and zero-point Energies -633.453759 Eh
Sum of electronic and thermal Energies -633.439367 Eh
Sum of electronic and thermal Enthalpies -633.438423 Eh
Sum of electronic and thermal Free Energies -633.495560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5254 -0.3595 0.8815 4.6245

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2385 -71.8613 -86.9876 -7.1446 -0.5888 1.1127

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