GENERAL INFO

Title: 000045390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28220
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: -633.704363949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2722 2.1403 0.4296 2.5266

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8438 -79.1120 -87.0630 12.9871 -0.3061 -0.5392

JOB |

Energies

Energy Value Units
SCF Done: -633.704363110 Eh
Zero-point correction 0.261685 Eh
Thermal correction to Energy 0.277255 Eh
Thermal correction to Enthalpy 0.278199 Eh
Thermal correction to Gibbs Free Energy 0.216710 Eh
Sum of electronic and zero-point Energies -633.442678 Eh
Sum of electronic and thermal Energies -633.427108 Eh
Sum of electronic and thermal Enthalpies -633.426164 Eh
Sum of electronic and thermal Free Energies -633.487653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3984 -1.9201 0.8607 2.5265

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0871 -80.5503 -86.8754 12.1242 -2.2784 -1.0043

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