GENERAL INFO

Title: 000064354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -633.769632561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1824 0.6648 -1.1764 1.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0947 -83.2513 -85.8200 3.8374 -5.6089 2.6807

JOB |

Energies

Energy Value Units
SCF Done: -633.769706035 Eh
Zero-point correction 0.268071 Eh
Thermal correction to Energy 0.279729 Eh
Thermal correction to Enthalpy 0.280673 Eh
Thermal correction to Gibbs Free Energy 0.231674 Eh
Sum of electronic and zero-point Energies -633.501635 Eh
Sum of electronic and thermal Energies -633.489977 Eh
Sum of electronic and thermal Enthalpies -633.489033 Eh
Sum of electronic and thermal Free Energies -633.538032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2151 0.8200 1.0682 1.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8082 -83.9520 -85.4380 -4.4655 -4.8359 -3.0635

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