GENERAL INFO

Title: 000213030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125047
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: -676.308996517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8059 -0.6101 -0.0191 1.0109

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5455 -95.1031 -99.0275 -1.8400 -2.1380 3.6965

JOB |

Energies

Energy Value Units
SCF Done: -676.308994591 Eh
Zero-point correction 0.339971 Eh
Thermal correction to Energy 0.358690 Eh
Thermal correction to Enthalpy 0.359634 Eh
Thermal correction to Gibbs Free Energy 0.289680 Eh
Sum of electronic and zero-point Energies -675.969024 Eh
Sum of electronic and thermal Energies -675.950305 Eh
Sum of electronic and thermal Enthalpies -675.949361 Eh
Sum of electronic and thermal Free Energies -676.019315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7898 -0.6303 0.0367 1.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8514 -95.5167 -98.6461 1.6262 -2.4094 -3.8384

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