GENERAL INFO

Title: 000064404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 21 N 1 O 1
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: -599.017858424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2794 2.4191 0.3669 2.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1192 -84.6955 -85.0504 -9.8971 -1.1742 -0.1338

JOB |

Energies

Energy Value Units
SCF Done: -599.017832447 Eh
Zero-point correction 0.314458 Eh
Thermal correction to Energy 0.327255 Eh
Thermal correction to Enthalpy 0.328199 Eh
Thermal correction to Gibbs Free Energy 0.275385 Eh
Sum of electronic and zero-point Energies -598.703375 Eh
Sum of electronic and thermal Energies -598.690578 Eh
Sum of electronic and thermal Enthalpies -598.689633 Eh
Sum of electronic and thermal Free Energies -598.742447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2446 -2.4643 -0.0232 2.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6128 -85.1214 -85.0171 9.9638 -0.3227 -0.0518

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