GENERAL INFO

Title: 000005666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -786.137344660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6216 -0.4572 -0.2952 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6806 -95.2138 -104.5772 -8.5300 -5.8030 -0.4745

JOB |

Energies

Energy Value Units
SCF Done: -786.137304123 Eh
Zero-point correction 0.301350 Eh
Thermal correction to Energy 0.318318 Eh
Thermal correction to Enthalpy 0.319262 Eh
Thermal correction to Gibbs Free Energy 0.254535 Eh
Sum of electronic and zero-point Energies -785.835954 Eh
Sum of electronic and thermal Energies -785.818987 Eh
Sum of electronic and thermal Enthalpies -785.818042 Eh
Sum of electronic and thermal Free Energies -785.882770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6633 -0.2399 0.1389 2.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2837 -93.7265 -103.9674 8.7877 -5.1725 1.0634

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