GENERAL INFO

Title: 000223207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23NO
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: -676.321302713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8159 0.4631 0.1054 0.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7925 -88.4889 -101.1901 0.1314 -0.7916 4.6665

JOB |

Energies

Energy Value Units
SCF Done: -676.321336392 Eh
Zero-point correction 0.339064 Eh
Thermal correction to Energy 0.357405 Eh
Thermal correction to Enthalpy 0.358349 Eh
Thermal correction to Gibbs Free Energy 0.293363 Eh
Sum of electronic and zero-point Energies -675.982272 Eh
Sum of electronic and thermal Energies -675.963931 Eh
Sum of electronic and thermal Enthalpies -675.962987 Eh
Sum of electronic and thermal Free Energies -676.027974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8253 0.4394 -0.1301 0.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8183 -88.8189 -100.7528 0.0661 -0.9348 -5.1920

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