GENERAL INFO

Title: 000065623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -596.649487084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0152 -1.9129 -0.3364 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6438 -81.3539 -87.5896 1.9066 -1.5673 -2.2554

JOB |

Energies

Energy Value Units
SCF Done: -596.649482163 Eh
Zero-point correction 0.264274 Eh
Thermal correction to Energy 0.278034 Eh
Thermal correction to Enthalpy 0.278978 Eh
Thermal correction to Gibbs Free Energy 0.224681 Eh
Sum of electronic and zero-point Energies -596.385209 Eh
Sum of electronic and thermal Energies -596.371448 Eh
Sum of electronic and thermal Enthalpies -596.370504 Eh
Sum of electronic and thermal Free Energies -596.424801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0337 -1.9030 -0.2762 2.7988

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4824 -81.5707 -87.4322 1.3633 -1.6727 -2.4047

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