GENERAL INFO

Title: 000222459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25NO
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: -677.575638819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1108 -2.8517 2.6957 3.9257

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0836 -106.2072 -97.8187 -3.7304 6.0494 8.2379

JOB |

Energies

Energy Value Units
SCF Done: -677.575546273 Eh
Zero-point correction 0.368541 Eh
Thermal correction to Energy 0.384313 Eh
Thermal correction to Enthalpy 0.385257 Eh
Thermal correction to Gibbs Free Energy 0.325159 Eh
Sum of electronic and zero-point Energies -677.207006 Eh
Sum of electronic and thermal Energies -677.191234 Eh
Sum of electronic and thermal Enthalpies -677.190289 Eh
Sum of electronic and thermal Free Energies -677.250388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 -2.7842 2.7267 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1592 -106.8269 -98.2829 -2.7680 5.1892 9.1404

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