GENERAL INFO

Title: 000238245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2
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: -672.955957109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4154 -1.2586 -2.8033 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6768 -93.9457 -98.3488 7.2027 9.9243 -8.2712

JOB |

Energies

Energy Value Units
SCF Done: -672.955999259 Eh
Zero-point correction 0.289349 Eh
Thermal correction to Energy 0.304810 Eh
Thermal correction to Enthalpy 0.305755 Eh
Thermal correction to Gibbs Free Energy 0.248397 Eh
Sum of electronic and zero-point Energies -672.666650 Eh
Sum of electronic and thermal Energies -672.651189 Eh
Sum of electronic and thermal Enthalpies -672.650245 Eh
Sum of electronic and thermal Free Energies -672.707602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2098 1.1704 -2.9346 3.3831

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8665 -94.1013 -100.3550 4.5861 -9.0658 9.4100

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