GENERAL INFO

Title: 000045766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 N 1 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -747.296099754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8787 3.4599 0.6343 10.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4086 -74.8388 -89.4039 -3.2862 -2.6867 1.0463

JOB |

Energies

Energy Value Units
SCF Done: -747.296087635 Eh
Zero-point correction 0.284282 Eh
Thermal correction to Energy 0.301409 Eh
Thermal correction to Enthalpy 0.302353 Eh
Thermal correction to Gibbs Free Energy 0.238042 Eh
Sum of electronic and zero-point Energies -747.011806 Eh
Sum of electronic and thermal Energies -746.994679 Eh
Sum of electronic and thermal Enthalpies -746.993735 Eh
Sum of electronic and thermal Free Energies -747.058046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8373 -3.2340 0.0129 10.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.3395 -75.3181 -89.5619 4.1725 -0.0514 -0.1045

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