GENERAL INFO

Title: 000046449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -671.764822840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2476 1.5330 -2.6022 3.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7098 -78.2273 -93.9076 -5.2749 -4.4791 0.3428

JOB |

Energies

Energy Value Units
SCF Done: -671.764861509 Eh
Zero-point correction 0.269036 Eh
Thermal correction to Energy 0.284124 Eh
Thermal correction to Enthalpy 0.285068 Eh
Thermal correction to Gibbs Free Energy 0.227317 Eh
Sum of electronic and zero-point Energies -671.495826 Eh
Sum of electronic and thermal Energies -671.480738 Eh
Sum of electronic and thermal Enthalpies -671.479794 Eh
Sum of electronic and thermal Free Energies -671.537545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5299 -1.5091 2.4616 3.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1010 -79.8416 -94.5752 4.5000 5.4261 0.8580

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