GENERAL INFO

Title: 000039496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26248
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: -786.148862550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9690 1.5783 1.1343 2.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7014 -94.0279 -103.2081 -0.1530 7.7614 6.2887

JOB |

Energies

Energy Value Units
SCF Done: -786.148880191 Eh
Zero-point correction 0.300384 Eh
Thermal correction to Energy 0.318038 Eh
Thermal correction to Enthalpy 0.318982 Eh
Thermal correction to Gibbs Free Energy 0.256047 Eh
Sum of electronic and zero-point Energies -785.848496 Eh
Sum of electronic and thermal Energies -785.830842 Eh
Sum of electronic and thermal Enthalpies -785.829898 Eh
Sum of electronic and thermal Free Energies -785.892833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0601 1.5158 -1.0550 2.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1469 -93.7778 -103.8383 -0.3920 7.8229 -5.9461

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