GENERAL INFO

Title: 000041578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 2
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: -711.069840765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2939 -1.0539 2.3921 2.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9000 -100.2252 -101.1531 -6.0745 -7.9322 5.2052

JOB |

Energies

Energy Value Units
SCF Done: -711.069860840 Eh
Zero-point correction 0.295186 Eh
Thermal correction to Energy 0.312547 Eh
Thermal correction to Enthalpy 0.313492 Eh
Thermal correction to Gibbs Free Energy 0.247800 Eh
Sum of electronic and zero-point Energies -710.774674 Eh
Sum of electronic and thermal Energies -710.757314 Eh
Sum of electronic and thermal Enthalpies -710.756369 Eh
Sum of electronic and thermal Free Energies -710.822060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 0.9750 -2.4293 2.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0693 -99.5816 -101.7019 7.0570 7.1217 5.3839

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