GENERAL INFO

Title: 000276975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23NO
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: -524.102128872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4258 -0.9166 0.6384 1.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2286 -75.3033 -76.2592 -4.1844 3.9632 1.7613

JOB |

Energies

Energy Value Units
SCF Done: -524.102147080 Eh
Zero-point correction 0.317402 Eh
Thermal correction to Energy 0.334003 Eh
Thermal correction to Enthalpy 0.334947 Eh
Thermal correction to Gibbs Free Energy 0.271161 Eh
Sum of electronic and zero-point Energies -523.784745 Eh
Sum of electronic and thermal Energies -523.768144 Eh
Sum of electronic and thermal Enthalpies -523.767200 Eh
Sum of electronic and thermal Free Energies -523.830986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4408 0.8953 0.6355 1.8114

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3875 -75.1609 -76.2364 -3.8297 -3.9667 -1.6834

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