GENERAL INFO

Title: 000182298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -597.838542189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0461 -0.0092 1.3281 1.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7793 -78.2131 -88.8497 -3.3403 -6.0134 -1.1285

JOB |

Energies

Energy Value Units
SCF Done: -597.838581022 Eh
Zero-point correction 0.285958 Eh
Thermal correction to Energy 0.301313 Eh
Thermal correction to Enthalpy 0.302257 Eh
Thermal correction to Gibbs Free Energy 0.243587 Eh
Sum of electronic and zero-point Energies -597.552623 Eh
Sum of electronic and thermal Energies -597.537268 Eh
Sum of electronic and thermal Enthalpies -597.536324 Eh
Sum of electronic and thermal Free Energies -597.594994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0450 0.0364 1.3285 1.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5376 -78.9544 -88.9802 -4.4971 6.1632 0.6536

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