GENERAL INFO

Title: 000111016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88699
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: -748.081502907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3499 1.8042 1.1135 3.9644

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8476 -100.7949 -93.9906 9.5196 -6.6396 -4.4074

JOB |

Energies

Energy Value Units
SCF Done: -748.081535698 Eh
Zero-point correction 0.294185 Eh
Thermal correction to Energy 0.311551 Eh
Thermal correction to Enthalpy 0.312495 Eh
Thermal correction to Gibbs Free Energy 0.245910 Eh
Sum of electronic and zero-point Energies -747.787351 Eh
Sum of electronic and thermal Energies -747.769985 Eh
Sum of electronic and thermal Enthalpies -747.769041 Eh
Sum of electronic and thermal Free Energies -747.835626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3561 0.8853 -1.9145 3.9639

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8072 -94.6403 -100.4907 -11.7743 0.7634 4.7650

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