GENERAL INFO

Title: 000055803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -672.976992744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0434 1.6888 2.1155 2.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5650 -91.3018 -96.1661 1.7362 -4.2763 -1.6186

JOB |

Energies

Energy Value Units
SCF Done: -672.976965663 Eh
Zero-point correction 0.290042 Eh
Thermal correction to Energy 0.306177 Eh
Thermal correction to Enthalpy 0.307121 Eh
Thermal correction to Gibbs Free Energy 0.244583 Eh
Sum of electronic and zero-point Energies -672.686924 Eh
Sum of electronic and thermal Energies -672.670789 Eh
Sum of electronic and thermal Enthalpies -672.669845 Eh
Sum of electronic and thermal Free Energies -672.732383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8942 -1.6958 2.1774 2.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4640 -94.9480 -92.5225 5.3286 0.3273 2.6366

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