GENERAL INFO

Title: 000101119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81025
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: -672.965439221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8697 1.3408 4.0421 5.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8092 -88.9786 -97.9356 -4.1583 -5.7986 -5.1271

JOB |

Energies

Energy Value Units
SCF Done: -672.965318560 Eh
Zero-point correction 0.289298 Eh
Thermal correction to Energy 0.305411 Eh
Thermal correction to Enthalpy 0.306355 Eh
Thermal correction to Gibbs Free Energy 0.245615 Eh
Sum of electronic and zero-point Energies -672.676020 Eh
Sum of electronic and thermal Energies -672.659907 Eh
Sum of electronic and thermal Enthalpies -672.658963 Eh
Sum of electronic and thermal Free Energies -672.719703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6993 1.6601 4.0409 5.1353

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4114 -87.6685 -98.4552 0.6565 7.2993 -3.5429

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