GENERAL INFO

Title: 000161976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -712.227857235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6687 0.0362 -0.0397 1.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2631 -99.5470 -97.6974 -0.1333 0.1597 12.5023

JOB |

Energies

Energy Value Units
SCF Done: -712.227752545 Eh
Zero-point correction 0.316175 Eh
Thermal correction to Energy 0.333674 Eh
Thermal correction to Enthalpy 0.334618 Eh
Thermal correction to Gibbs Free Energy 0.269918 Eh
Sum of electronic and zero-point Energies -711.911577 Eh
Sum of electronic and thermal Energies -711.894079 Eh
Sum of electronic and thermal Enthalpies -711.893135 Eh
Sum of electronic and thermal Free Energies -711.957834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6677 0.0299 -0.0422 1.6685

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9200 -97.2905 -99.9568 -0.1233 0.1583 12.4654

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