GENERAL INFO

Title: 000071466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -787.361115647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4791 -0.1600 -1.6721 2.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7359 -103.1726 -93.8370 3.7402 7.5974 -3.1511

JOB |

Energies

Energy Value Units
SCF Done: -787.361134810 Eh
Zero-point correction 0.319656 Eh
Thermal correction to Energy 0.338966 Eh
Thermal correction to Enthalpy 0.339910 Eh
Thermal correction to Gibbs Free Energy 0.271583 Eh
Sum of electronic and zero-point Energies -787.041479 Eh
Sum of electronic and thermal Energies -787.022169 Eh
Sum of electronic and thermal Enthalpies -787.021225 Eh
Sum of electronic and thermal Free Energies -787.089551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6740 0.3450 1.4447 2.2379

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4737 -100.8813 -93.6536 -1.8786 6.7160 4.3759

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