GENERAL INFO

Title: 000203060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -748.128308057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6529 3.8419 2.0646 5.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0684 -86.9676 -107.3258 11.0625 -1.7628 -0.9271

JOB |

Energies

Energy Value Units
SCF Done: -748.128302608 Eh
Zero-point correction 0.292516 Eh
Thermal correction to Energy 0.310046 Eh
Thermal correction to Enthalpy 0.310990 Eh
Thermal correction to Gibbs Free Energy 0.246857 Eh
Sum of electronic and zero-point Energies -747.835786 Eh
Sum of electronic and thermal Energies -747.818257 Eh
Sum of electronic and thermal Enthalpies -747.817313 Eh
Sum of electronic and thermal Free Energies -747.881446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2739 4.5199 1.1058 5.6895

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4905 -90.4342 -104.5111 10.0572 -6.0477 -7.2441

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